Company lists · Data refreshed September 2026
Top 25 Computational chemistry software companies based in the United States
RevenueBase identified 93 company matches for computational chemistry software companies associated with the United States as of September 2026 and tracks 4,331 professional contacts across them, including 2,566 with verified work emails. New York is the largest hub.
This list covers company matches for computational chemistry software companies associated with the United States, found by RevenueBase SmartSearch using the meaning of business descriptions in its company graph at Exact. Ranked by professionals tracked, largest first. Rows show recorded descriptions where available, Exact search membership and the snapshot date. Data refreshed September 27, 2026.
Published by RevenueBase, a B2B data infrastructure company. This list was built with RevenueBase SmartSearch, the natural-language company search RevenueBase customers use to build their own targeted lists and unlock verified emails and direct dials at the companies on them. How these lists are built and judged.
The 25 largest computational chemistry software companies based in the United States
Ranked by team size| # | Company | Contacts | |||
|---|---|---|---|---|---|
| 1 | 1,237 contacts → | ||||
Exact match “Certara accelerates medicines using proprietary biosimulation software, technology and services to transform traditional drug discovery and development.” Recorded in the RevenueBase company graph · Sep 27, 2026 · View company records in RevenueBase | |||||
| 2 | 957 contacts → | ||||
Exact match “Schrödinger’s industry-leading computational platform facilitates the research efforts of biopharmaceutical and industrial companies, academic institutions, and government…” Recorded in the RevenueBase company graph · Sep 27, 2026 · View company records in RevenueBase | |||||
| 3 | 405 contacts → | ||||
Exact match “Dotmatics is the global leader in R&D scientific software that connects science, data, and decision-making.” Recorded in the RevenueBase company graph · Sep 27, 2026 · View company records in RevenueBase | |||||
| 4 | 182 contacts → | ||||
Exact match “Simulations Plus is a leading provider of modeling and simulation software and consulting services supporting drug discovery, development research, and regulatory submissions.” Recorded in the RevenueBase company graph · Sep 27, 2026 · View company records in RevenueBase | |||||
| 5 | 149 contacts → | ||||
Exact match “D.” Recorded in the RevenueBase company graph · Sep 27, 2026 · View company records in RevenueBase | |||||
| 6 | 121 contacts → | ||||
Exact match “OpenEye, Cadence Molecular Sciences is an industry leader in computational molecular design based on decades of delivering rapid, robust, and scalable software, toolkits, and…” Recorded in the RevenueBase company graph · Sep 27, 2026 · View company records in RevenueBase | |||||
| 7 | 83 contacts → | ||||
Exact match “For more than fifty years, OLI has helped engineers predict and solve the world’s toughest chemistry problems.” Recorded in the RevenueBase company graph · Sep 27, 2026 · View company records in RevenueBase | |||||
| 8 | 69 contacts → | ||||
Exact match “eMolecules is the leading online platform to buy specialty chemistry and hard-to-find molecules.” Recorded in the RevenueBase company graph · Sep 27, 2026 · View company records in RevenueBase | |||||
| 9 | 50 contacts → | ||||
Exact match “Vilya is a cutting-edge computational biotechnology company, co-founded a team of scientists from from the Institute of Protein Design (IPD) led by David Baker, Ph.D.” Recorded in the RevenueBase company graph · Sep 27, 2026 · View company records in RevenueBase | |||||
| 10 | 41 contacts → | ||||
Exact match “Scilligence is a leading innovator of cross-platform, mobile cheminformatics and bioinformatics software solutions.” Recorded in the RevenueBase company graph · Sep 27, 2026 · View company records in RevenueBase | |||||
| 11 | 38 contacts → | ||||
Exact match “QC Ware is a quantum computing software company building enterprise solutions.” Recorded in the RevenueBase company graph · Sep 27, 2026 · View company records in RevenueBase | |||||
| 12 | 35 contacts → | ||||
Exact match “Overview: AccutarBio employs artificial intelligence to revolutionize drug discovery.” Recorded in the RevenueBase company graph · Sep 27, 2026 · View company records in RevenueBase | |||||
| 13 | 28 contacts → | ||||
Exact match “Nanome is the ultimate interface for scientific discovery, starting with molecular data.” Recorded in the RevenueBase company graph · Sep 27, 2026 · View company records in RevenueBase | |||||
| 14 | 26 contacts → | ||||
Exact match “DNASTAR is a global software company that has been meeting the needs of life scientists for over 40 years by providing innovative and easy-to-use desktop software tools for…” Recorded in the RevenueBase company graph · Sep 27, 2026 · View company records in RevenueBase | |||||
| 15 | 22 contacts → | ||||
Exact match “QSimulate is reshaping the Future of Computational Drug Discovery by providing revolutionary quantum-powered simulation solutions that reduce R&D timelines and increase the…” Recorded in the RevenueBase company graph · Sep 27, 2026 · View company records in RevenueBase | |||||
| 16 | 20 contacts → | ||||
Exact match “DeltaSoft has been providing scientific software and expert services for research companies since 1996.” Recorded in the RevenueBase company graph · Sep 27, 2026 · View company records in RevenueBase | |||||
| 17 | 15 contacts → | ||||
Exact match “Pythialabs is an innovative technology start-up based in Los Angeles that aims to develop cutting-edge solutions for the biotechnology industry.” Recorded in the RevenueBase company graph · Sep 27, 2026 · View company records in RevenueBase | |||||
| 18 | 13 contacts → | ||||
Exact match “The METiS platform (AiTEM) combines state-of-the-art AI data-driven algorithms, mechanism- driven quantum mechanics and molecular dynamics simulations to calculate Active…” Recorded in the RevenueBase company graph · Sep 27, 2026 · View company records in RevenueBase | |||||
| 19 | 11 contacts → | ||||
Exact match “Synthonix focuses on inspiring medicinal chemists to push the boundaries of drug discovery.” Recorded in the RevenueBase company graph · Sep 27, 2026 · View company records in RevenueBase | |||||
| 20 | 11 contacts → | ||||
Exact match “The mission of Conifer Point is to be the premier provider of web-based, drug design tools so that researchers can access rigorous molecular modeling in user friendly format.” Recorded in the RevenueBase company graph · Sep 27, 2026 · View company records in RevenueBase | |||||
| 21 | 10 contacts → | ||||
Exact match “Revilico is an end-to-end drug discovery platform that bridges computational modeling and experimental validation.” Recorded in the RevenueBase company graph · Sep 27, 2026 · View company records in RevenueBase | |||||
| 22 | 10 contacts → | ||||
Exact match “Novatia, LLC is a Pennsylvania-based company that provides scientific solutions for the pharmaceutical, biotechnology, and chemical industries.” Recorded in the RevenueBase company graph · Sep 27, 2026 · View company records in RevenueBase | |||||
| 23 | 10 contacts → | ||||
Exact match “Building biology with AI.” Recorded in the RevenueBase company graph · Sep 27, 2026 · View company records in RevenueBase | |||||
| 24 | 9 contacts → | ||||
Exact match “We’ve created the gold standard software to predictively model molecular interactions.” Recorded in the RevenueBase company graph · Sep 27, 2026 · View company records in RevenueBase | |||||
| 25 | 9 contacts → | ||||
Exact match “Synfini, Inc, a privately held Menlo Park, California-based company, is a pioneer in agile chemistry.” Recorded in the RevenueBase company graph · Sep 27, 2026 · View company records in RevenueBase | |||||
RevenueBase SmartSearch
Describe a niche business in your own words. RevenueBase SmartSearch compares the meaning of your description with company business descriptions compiled in the RevenueBase company graph. Exact, Similar, Related and Broad control how closely companies must fit.
This list uses Exact for “computational chemistry software companies”. Each Exact match badge shows membership in that saved search; it is not an individual similarity score or a service-quality rating. Recorded descriptions are shown where available.
Showing 25 of 93 computational chemistry software companies based in the United States
See the full list, filter by size, metro and specialty, and access 2,566 tracked professional contacts with verified work emails. Direct dials are available where recorded.
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Computational chemistry software companies based in the United States at a glance
As of Sep 27, 2026Companies by employee count
Email recency for this list is measured worldwide rather than for United States, so it is reported there. Company counts and contact totals on this page are exact for United States, over 93 companies.
How this list was built
The recorded descriptions help you assess these company matches. Check a company’s website for its current services and locations.
- Source
- The RevenueBase company graph: 60 million companies and 398.9 million professional contacts resolved from primary sources, queried with RevenueBase SmartSearch, the natural-language company search available to every RevenueBase user.
- What qualifies
- Company records associated with the United States whose business descriptions match “computational chemistry software companies” by meaning at the Exact setting. Descriptions are compiled in the RevenueBase company graph from public websites, profiles and company information where available; they are not guaranteed quotations from the company's website.
- RevenueBase SmartSearch
- Describe a niche company in your own words to find businesses by meaning. Exact, Similar, Related and Broad control the breadth of RevenueBase SmartSearch. This saved list uses Exact. Each row's Exact match badge shows inclusion in that search, not an individual score or a service-quality judgment.
- Public preview
- The public preview omits records without a verified work email. Where headquarters information is recorded, preview rows are also filtered to this page’s location. Dataset totals and geographic summaries describe the full matched records before these preview filters.
- Match quality
- RevenueBase's August 25, 2026 study assessed 4,198 description/company pairs across matching settings. The publisher reports 86% good or better at Exact. This evaluates the method across queries; it does not audit this individual list. Recorded company descriptions, where available, help you judge each match yourself. Read the full methodology: how the lists are built and what the study measures.
- Ranking
- Team size, largest first: companies are ordered by the number of professionals RevenueBase tracks at each one. Employee ranges shown are reported bands, for context.
- Verification
- Every displayed company carries at least one verified work email. RevenueBase tracks 2,566 professional contacts with verified work emails across the full matched dataset. Contacts re-verify on a rolling cadence, and each contact's own verification date is shown inside RevenueBase.
- Refresh
- This page's figures were pulled from the company graph on September 27, 2026. Lists refresh periodically as the graph is re-checked.
- Record context
- Company records and descriptions can change. Check the company's website for its current services and locations.
Frequently asked
What is RevenueBase SmartSearch?
RevenueBase SmartSearch finds niche companies by the meaning of their business descriptions in the RevenueBase company graph. Exact, Similar, Related and Broad control how closely companies must fit your description. This list uses Exact for “computational chemistry software companies”; each Exact match badge shows search membership, not an individual similarity or quality score.
How many computational chemistry software companies are there based in the United States?
RevenueBase identified 93 company matches for computational chemistry software companies associated with the United States as of September 2026, using the meaning of business descriptions at Exact. This is the recorded matched set in the RevenueBase company graph.
What is the largest company on this list?
Certara tops the displayed preview by professional contacts tracked in RevenueBase. Recorded headquarters appear in the company rows.
Which city has the most computational chemistry software companies?
New York leads with 6 company records, followed by San Diego (5) and Boston (4).
How do I get contact information for these companies?
A free RevenueBase account lets you run this exact search and work limited free results with 500 credits to start. Upgrading provides access to the 2,566 professional contacts with verified work emails tracked across these 93 companies; direct dials are available where recorded.
How current is this list?
The list refreshes periodically as the company graph is re-checked. This page's figures were pulled on September 27, 2026.
Ready to reach these companies? Verified emails and direct dials for all 93 computational chemistry software companies based in the United States. Start with a free account, no credit card.
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Computational chemistry software companies by geography
About this data
RevenueBase is a B2B data infrastructure company. Its company graph covers 60 million companies and 398.9 million professional contacts, with emails verified on a rolling cadence rather than scraped once and left to decay. These company lists are generated directly from that graph with RevenueBase SmartSearch, the same natural-language company search every RevenueBase user has: describe a market in plain words, get the companies that match, and add verified emails and direct dials for the people at them. It is the same data that powers RevenueBase's B2B data products, and a free account includes 500 credits to start. How these lists are built and judged.
More company lists
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Company intelligence · public preview
Top 25 computational chemistry software companies based in the United States
Find companies in any niche.
Describe the businesses you want in your own words. RevenueBase SmartSearch matches company descriptions by meaning.
RevenueBase records 93 matching company records for computational chemistry software companies based in the United States, with 4,331 tracked contacts and 2,566 verified work emails.
This public preview shows 25 selected records ordered by tracked contacts. RevenueBase SmartSearch finds company descriptions that match by meaning at Exact. Snapshot: September 27, 2026.
RevenueBase compiles business descriptions for niche-company discovery; each row shows a recorded excerpt where available. Adapt this search to find the companies and contacts you want.
Top 25 computational chemistry software companies based in the United States
The public list shows selected company records with contact and verified-email coverage. Reported employee bands provide separate company-size context.
| # | Company | Headquarters on record | Reported employees | RevenueBase SmartSearch | Tracked contacts |
|---|---|---|---|---|---|
| 1 |  Certaracertara.comHQ: Radnor, PA, United StatesReported employees: 1,001-5,000 | Radnor, PA, United States | 1,001-5,000 | Exact match | 1,237 contacts → |
“Certara accelerates medicines using proprietary biosimulation software, technology and services to transform traditional drug discovery and development.” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 2 |  Schrödingerschrodinger.comHQ: New York, NY, United StatesReported employees: 501-1,000 | New York, NY, United States | 501-1,000 | Exact match | 957 contacts → |
“Schrödinger’s industry-leading computational platform facilitates the research efforts of biopharmaceutical and industrial companies, academic institutions, and government…” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 3 |  Dotmaticsdotmatics.comHQ: Boston, MA, United StatesReported employees: 501-1,000 | Boston, MA, United States | 501-1,000 | Exact match | 405 contacts → |
“Dotmatics is the global leader in R&D scientific software that connects science, data, and decision-making.” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 4 |  Simulations Plus, INCsimulations-plus.comHQ: Durham, NC, United StatesReported employees: 201-500 | Durham, NC, United States | 201-500 | Exact match | 182 contacts → |
“Simulations Plus is a leading provider of modeling and simulation software and consulting services supporting drug discovery, development research, and regulatory submissions.” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 5 |  D. E. Shaw Researchdeshawresearch.comHQ: New York, NY, United StatesReported employees: 51-200 | New York, NY, United States | 51-200 | Exact match | 149 contacts → |
“D.” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 6 |  Openeye, Cadence Molecular Scienceseyesopen.comHQ: Santa Fe, NM, United StatesReported employees: 51-200 | Santa Fe, NM, United States | 51-200 | Exact match | 121 contacts → |
“OpenEye, Cadence Molecular Sciences is an industry leader in computational molecular design based on decades of delivering rapid, robust, and scalable software, toolkits, and…” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 7 |  OLIolisystems.comHQ: Parsippany, NJ, United StatesReported employees: 51-200 | Parsippany, NJ, United States | 51-200 | Exact match | 83 contacts → |
“For more than fifty years, OLI has helped engineers predict and solve the world’s toughest chemistry problems.” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 8 |  Emoleculesemolecules.comHQ: San Diego, CA, United StatesReported employees: 51-200 | San Diego, CA, United States | 51-200 | Exact match | 69 contacts → |
“eMolecules is the leading online platform to buy specialty chemistry and hard-to-find molecules.” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 9 |  VILYAvilyatx.comHQ: South San Francisco, WA, United StatesReported employees: 11-50 | South San Francisco, WA, United States | 11-50 | Exact match | 50 contacts → |
“Vilya is a cutting-edge computational biotechnology company, co-founded a team of scientists from from the Institute of Protein Design (IPD) led by David Baker, Ph.D.” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 10 |  Scilligencescilligence.comHQ: Suite 203, United StatesReported employees: 51-200 | Suite 203, United States | 51-200 | Exact match | 41 contacts → |
“Scilligence is a leading innovator of cross-platform, mobile cheminformatics and bioinformatics software solutions.” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 11 |  QC Ware Corpqcware.comHQ: Palo Alto, CA, United StatesReported employees: 11-50 | Palo Alto, CA, United States | 11-50 | Exact match | 38 contacts → |
“QC Ware is a quantum computing software company building enterprise solutions.” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 12 |  Accutar Biotechaccutarbio.comHQ: Brooklyn, United StatesReported employees: 11-50 | Brooklyn, United States | 11-50 | Exact match | 35 contacts → |
“Overview: AccutarBio employs artificial intelligence to revolutionize drug discovery.” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 13 |  Nanomenanome.aiHQ: San Diego, CA, United StatesReported employees: 11-50 | San Diego, CA, United States | 11-50 | Exact match | 28 contacts → |
“Nanome is the ultimate interface for scientific discovery, starting with molecular data.” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 14 |  Dnastardnastar.comHQ: Madison, WI, United StatesReported employees: 11-50 | Madison, WI, United States | 11-50 | Exact match | 26 contacts → |
“DNASTAR is a global software company that has been meeting the needs of life scientists for over 40 years by providing innovative and easy-to-use desktop software tools for…” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 15 |  Qsimulateqsimulate.comHQ: Boston, MA, United StatesReported employees: 11-50 | Boston, MA, United States | 11-50 | Exact match | 22 contacts → |
“QSimulate is reshaping the Future of Computational Drug Discovery by providing revolutionary quantum-powered simulation solutions that reduce R&D timelines and increase the…” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 16 |  Deltasoft, INCdeltasoftinc.comHQ: Hillsborough, NJ, United StatesReported employees: 11-50 | Hillsborough, NJ, United States | 11-50 | Exact match | 20 contacts → |
“DeltaSoft has been providing scientific software and expert services for research companies since 1996.” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 17 |  Pythia Labspythialabs.comHQ: Los Angeles, CA, United StatesReported employees: 1-10 | Los Angeles, CA, United States | 1-10 | Exact match | 15 contacts → |
“Pythialabs is an innovative technology start-up based in Los Angeles that aims to develop cutting-edge solutions for the biotechnology industry.” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 18 | Metis Therapeuticsmetistx.com HQ: Cambridge, MA, United StatesReported employees: 1-10 | Cambridge, MA, United States | 1-10 | Exact match | 13 contacts → |
“The METiS platform (AiTEM) combines state-of-the-art AI data-driven algorithms, mechanism- driven quantum mechanics and molecular dynamics simulations to calculate Active…” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 19 | Synthonix, INCsynthonix.com HQ: Wake Forest, NC, United StatesReported employees: 11-50 | Wake Forest, NC, United States | 11-50 | Exact match | 11 contacts → |
“Synthonix focuses on inspiring medicinal chemists to push the boundaries of drug discovery.” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 20 |  Conifer Point Pharmaceuticalsconiferpoint.comHQ: Doylestown, PA, United StatesReported employees: 1-10 | Doylestown, PA, United States | 1-10 | Exact match | 11 contacts → |
“The mission of Conifer Point is to be the premier provider of web-based, drug design tools so that researchers can access rigorous molecular modeling in user friendly format.” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 21 |  Revilicorevilico.bioHQ: Los Angeles, CA, United StatesReported employees: 11-50 | Los Angeles, CA, United States | 11-50 | Exact match | 10 contacts → |
“Revilico is an end-to-end drug discovery platform that bridges computational modeling and experimental validation.” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 22 |  Novatia, LLCenovatia.comHQ: Newtown, PA, United StatesReported employees: 1-10 | Newtown, PA, United States | 1-10 | Exact match | 10 contacts → |
“Novatia, LLC is a Pennsylvania-based company that provides scientific solutions for the pharmaceutical, biotechnology, and chemical industries.” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 23 |  Dayhoff Labsdayhofflabs.comHQ: Boston, United StatesReported employees: 1-10 | Boston, United States | 1-10 | Exact match | 10 contacts → |
“Building biology with AI.” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 24 |  Freecurve Labsfreecurve.aiHQ: Berkeley, CA, United StatesReported employees: 11-50 | Berkeley, CA, United States | 11-50 | Exact match | 9 contacts → |
“We’ve created the gold standard software to predictively model molecular interactions.” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 25 |  Synfini, INCsynfini.comHQ: Menlo Park, CA, United StatesReported employees: 1-10 | Menlo Park, CA, United States | 1-10 | Exact match | 9 contacts → |
“Synfini, Inc, a privately held Menlo Park, California-based company, is a pioneer in agile chemistry.” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
Showing 25 of 93 company matches
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Computational chemistry software companies: dataset insights
September 27, 2026These summaries describe recorded coverage in this saved dataset. This page is derived from saved source records; per-contact mobile coverage and email-recency results are not established by this snapshot.
Reported company sizes
93 records in the displayed employee bands.
0 matching records are outside the displayed bands or do not have a displayed size. Bars show shares of the displayed bands.
Email recency for this list is measured worldwide rather than for United States, so it is reported there. Company counts and contact totals on this page are exact for United States, over 93 companies.
How this company list was built
Describe a niche in your own words: companies installing commercial solar, or manufacturers of sustainable packaging. RevenueBase SmartSearch finds companies whose compiled business descriptions match by meaning. This list is one saved example to adapt.
Where the company descriptions come from
RevenueBase compiles company information from public sources, including company websites and public professional profiles such as LinkedIn, alongside information supplied by companies. The short recorded excerpt shown here is separate from the complete business description used for matching; individual source URLs and collection dates are not provided in this public snapshot.
RevenueBase SmartSearch matching settings
- Exact
- Closest fits to the business described.
- Similar
- Similar businesses with a wider range of fits.
- Related
- Related businesses in and around the category.
- Broad
- A broader set of businesses connected to the description.
RevenueBase SmartSearch · Exact match identifies inclusion in this search's closest semantic matching setting. It is not a per-company confidence score, a literal keyword match, or a quality endorsement.
Selection, ordering and scope
The public list shows selected company records with contact and verified-email coverage. Reported employee bands provide separate company-size context.
This page is derived from saved source records; per-contact mobile coverage and email-recency results are not established by this snapshot.
Recorded company descriptions support research; check company websites for current services. The selected preview is ordered by tracked contacts and is not a list of the best service providers.
Snapshot: September 27, 2026.
RevenueBase is a B2B data infrastructure company. Its September 3, 2026 published methodology describes a graph of 60 million companies and 398.9 million professional contacts; these platform figures differ from this page's totals. Published methodology ↗
Questions about this company list
What does Exact match mean for computational chemistry software companies?
The separate RevenueBase SmartSearch column identifies inclusion at the closest semantic matching preset. It is not a literal keyword match, a per-company confidence score or a quality endorsement. Changing the search form opens a new search in RevenueBase; it does not reclassify these saved rows.
How many computational chemistry software companies did RevenueBase find based in the United States?
The saved snapshot records 93 matching company records, 4,331 tracked contacts and 2,566 verified emails. The public preview displays 25 selected records.
Where do the company descriptions come from?
RevenueBase compiles company information from public sources, including company websites and public professional profiles such as LinkedIn, alongside information supplied by companies. The short recorded excerpt shown here is separate from the complete business description used for matching; individual source URLs and collection dates are not provided in this public snapshot.
How are the public companies ordered?
The selected public records are ordered by contacts tracked in RevenueBase, highest first. Contact coverage is a prospecting measure, not an assessment of the company's services or quality.
How can I get contact information?
Select a company's contact count to open its filtered contacts in RevenueBase. Free signup is required and includes 500 credits and limited free results. Verified emails, direct dials and mobile numbers depend on available coverage.
How current is this list?
Snapshot: September 27, 2026. Review each company's website for current services and locations. A recorded business description does not establish that every company offers every service named in the search.
What do headquarters and employee bands mean?
These are recorded company-level fields, rather than a map of every branch or a count of specialists. Missing headquarters or employee bands are labeled; older records may show a location separately from recorded headquarters.
Build your next target company list
Adapt this niche search and work with available contacts in RevenueBase.
Related lists
Computational chemistry software companies by geography
Cite this list
RevenueBase Data Team. Top 25 computational chemistry software companies based in the United States. Snapshot: September 27, 2026. https://revenuebase.ai/companies/computational-chemistry-software-companies/united-states.
This is a selected public preview of saved company records, rather than an independently verified census. Open the source page ↗
More company lists
- All company lists
- Lists by location
- Lists A-Z
- New lists
- Computational chemistry software companies based in the United Kingdom
- AI companies based in the United States
- Cybersecurity companies based in the United States
- Manufacturing companies based in the United States
- Media companies based in the United States
- Oil and gas companies based in the United States
Company intelligence · public preview
Top 25 computational chemistry software companies based in the United States
RevenueBase records 93 matching company records for computational chemistry software companies based in the United States, with 4,331 tracked contacts and 2,566 verified work emails.
This public preview shows 25 selected records ordered by tracked contacts. RevenueBase SmartSearch finds company descriptions that match by meaning at Exact. Snapshot: September 27, 2026.
RevenueBase compiles business descriptions for niche-company discovery; each row shows a recorded excerpt where available. Adapt this search to find the companies and contacts you want.
Top 25 computational chemistry software companies based in the United States
The public list shows selected company records with contact and verified-email coverage. Reported employee bands provide separate company-size context.
| # | Company | Headquarters on record | Reported employees | RevenueBase SmartSearch | Tracked contacts |
|---|---|---|---|---|---|
| 1 | Certaracertara.com HQ: Radnor, PA, United StatesReported employees: 1,001-5,000 | Radnor, PA, United States | 1,001-5,000 | Exact match | 1,237 contacts → |
“Certara accelerates medicines using proprietary biosimulation software, technology and services to transform traditional drug discovery and development.” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 2 | Schrödingerschrodinger.com HQ: New York, NY, United StatesReported employees: 501-1,000 | New York, NY, United States | 501-1,000 | Exact match | 957 contacts → |
“Schrödinger’s industry-leading computational platform facilitates the research efforts of biopharmaceutical and industrial companies, academic institutions, and government…” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 3 | Dotmaticsdotmatics.com HQ: Boston, MA, United StatesReported employees: 501-1,000 | Boston, MA, United States | 501-1,000 | Exact match | 405 contacts → |
“Dotmatics is the global leader in R&D scientific software that connects science, data, and decision-making.” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 4 | Simulations Plus, INCsimulations-plus.com HQ: Durham, NC, United StatesReported employees: 201-500 | Durham, NC, United States | 201-500 | Exact match | 182 contacts → |
“Simulations Plus is a leading provider of modeling and simulation software and consulting services supporting drug discovery, development research, and regulatory submissions.” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 5 | D. E. Shaw Researchdeshawresearch.com HQ: New York, NY, United StatesReported employees: 51-200 | New York, NY, United States | 51-200 | Exact match | 149 contacts → |
“D.” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 6 | Openeye, Cadence Molecular Scienceseyesopen.com HQ: Santa Fe, NM, United StatesReported employees: 51-200 | Santa Fe, NM, United States | 51-200 | Exact match | 121 contacts → |
“OpenEye, Cadence Molecular Sciences is an industry leader in computational molecular design based on decades of delivering rapid, robust, and scalable software, toolkits, and…” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 7 | OLIolisystems.com HQ: Parsippany, NJ, United StatesReported employees: 51-200 | Parsippany, NJ, United States | 51-200 | Exact match | 83 contacts → |
“For more than fifty years, OLI has helped engineers predict and solve the world’s toughest chemistry problems.” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 8 | Emoleculesemolecules.com HQ: San Diego, CA, United StatesReported employees: 51-200 | San Diego, CA, United States | 51-200 | Exact match | 69 contacts → |
“eMolecules is the leading online platform to buy specialty chemistry and hard-to-find molecules.” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 9 | VILYAvilyatx.com HQ: South San Francisco, WA, United StatesReported employees: 11-50 | South San Francisco, WA, United States | 11-50 | Exact match | 50 contacts → |
“Vilya is a cutting-edge computational biotechnology company, co-founded a team of scientists from from the Institute of Protein Design (IPD) led by David Baker, Ph.D.” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 10 | Scilligencescilligence.com HQ: Suite 203, United StatesReported employees: 51-200 | Suite 203, United States | 51-200 | Exact match | 41 contacts → |
“Scilligence is a leading innovator of cross-platform, mobile cheminformatics and bioinformatics software solutions.” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 11 | QC Ware Corpqcware.com HQ: Palo Alto, CA, United StatesReported employees: 11-50 | Palo Alto, CA, United States | 11-50 | Exact match | 38 contacts → |
“QC Ware is a quantum computing software company building enterprise solutions.” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 12 | Accutar Biotechaccutarbio.com HQ: Brooklyn, United StatesReported employees: 11-50 | Brooklyn, United States | 11-50 | Exact match | 35 contacts → |
“Overview: AccutarBio employs artificial intelligence to revolutionize drug discovery.” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 13 | Nanomenanome.ai HQ: San Diego, CA, United StatesReported employees: 11-50 | San Diego, CA, United States | 11-50 | Exact match | 28 contacts → |
“Nanome is the ultimate interface for scientific discovery, starting with molecular data.” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 14 | Dnastardnastar.com HQ: Madison, WI, United StatesReported employees: 11-50 | Madison, WI, United States | 11-50 | Exact match | 26 contacts → |
“DNASTAR is a global software company that has been meeting the needs of life scientists for over 40 years by providing innovative and easy-to-use desktop software tools for…” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 15 | Qsimulateqsimulate.com HQ: Boston, MA, United StatesReported employees: 11-50 | Boston, MA, United States | 11-50 | Exact match | 22 contacts → |
“QSimulate is reshaping the Future of Computational Drug Discovery by providing revolutionary quantum-powered simulation solutions that reduce R&D timelines and increase the…” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 16 | Deltasoft, INCdeltasoftinc.com HQ: Hillsborough, NJ, United StatesReported employees: 11-50 | Hillsborough, NJ, United States | 11-50 | Exact match | 20 contacts → |
“DeltaSoft has been providing scientific software and expert services for research companies since 1996.” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 17 | Pythia Labspythialabs.com HQ: Los Angeles, CA, United StatesReported employees: 1-10 | Los Angeles, CA, United States | 1-10 | Exact match | 15 contacts → |
“Pythialabs is an innovative technology start-up based in Los Angeles that aims to develop cutting-edge solutions for the biotechnology industry.” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 18 | Metis Therapeuticsmetistx.com HQ: Cambridge, MA, United StatesReported employees: 1-10 | Cambridge, MA, United States | 1-10 | Exact match | 13 contacts → |
“The METiS platform (AiTEM) combines state-of-the-art AI data-driven algorithms, mechanism- driven quantum mechanics and molecular dynamics simulations to calculate Active…” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 19 | Synthonix, INCsynthonix.com HQ: Wake Forest, NC, United StatesReported employees: 11-50 | Wake Forest, NC, United States | 11-50 | Exact match | 11 contacts → |
“Synthonix focuses on inspiring medicinal chemists to push the boundaries of drug discovery.” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 20 | Conifer Point Pharmaceuticalsconiferpoint.com HQ: Doylestown, PA, United StatesReported employees: 1-10 | Doylestown, PA, United States | 1-10 | Exact match | 11 contacts → |
“The mission of Conifer Point is to be the premier provider of web-based, drug design tools so that researchers can access rigorous molecular modeling in user friendly format.” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 21 | Revilicorevilico.bio HQ: Los Angeles, CA, United StatesReported employees: 11-50 | Los Angeles, CA, United States | 11-50 | Exact match | 10 contacts → |
“Revilico is an end-to-end drug discovery platform that bridges computational modeling and experimental validation.” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 22 | Novatia, LLCenovatia.com HQ: Newtown, PA, United StatesReported employees: 1-10 | Newtown, PA, United States | 1-10 | Exact match | 10 contacts → |
“Novatia, LLC is a Pennsylvania-based company that provides scientific solutions for the pharmaceutical, biotechnology, and chemical industries.” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 23 | Dayhoff Labsdayhofflabs.com HQ: Boston, United StatesReported employees: 1-10 | Boston, United States | 1-10 | Exact match | 10 contacts → |
“Building biology with AI.” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 24 | Freecurve Labsfreecurve.ai HQ: Berkeley, CA, United StatesReported employees: 11-50 | Berkeley, CA, United States | 11-50 | Exact match | 9 contacts → |
“We’ve created the gold standard software to predictively model molecular interactions.” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
| 25 | Synfini, INCsynfini.com HQ: Menlo Park, CA, United StatesReported employees: 1-10 | Menlo Park, CA, United States | 1-10 | Exact match | 9 contacts → |
“Synfini, Inc, a privately held Menlo Park, California-based company, is a pioneer in agile chemistry.” Recorded description excerpt · September 27, 2026Open company data in RevenueBase ↗Free signup required. | |||||
Showing 25 of 93 company matches
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Computational chemistry software companies: dataset insights
September 27, 2026These summaries describe recorded coverage in this saved dataset. This page is derived from saved source records; per-contact mobile coverage and email-recency results are not established by this snapshot.
Reported company sizes
93 records in the displayed employee bands.
0 matching records are outside the displayed bands or do not have a displayed size. Bars show shares of the displayed bands.
Email recency for this list is measured worldwide rather than for United States, so it is reported there. Company counts and contact totals on this page are exact for United States, over 93 companies.
How this company list was built
Describe a niche in your own words: companies installing commercial solar, or manufacturers of sustainable packaging. RevenueBase SmartSearch finds companies whose compiled business descriptions match by meaning. This list is one saved example to adapt.
Where the company descriptions come from
RevenueBase compiles company information from public sources, including company websites and public professional profiles such as LinkedIn, alongside information supplied by companies. The short recorded excerpt shown here is separate from the complete business description used for matching; individual source URLs and collection dates are not provided in this public snapshot.
RevenueBase SmartSearch matching settings
- Exact
- Closest fits to the business described.
- Similar
- Similar businesses with a wider range of fits.
- Related
- Related businesses in and around the category.
- Broad
- A broader set of businesses connected to the description.
RevenueBase SmartSearch · Exact match identifies inclusion in this search's closest semantic matching setting. It is not a per-company confidence score, a literal keyword match, or a quality endorsement.
Selection, ordering and scope
The public list shows selected company records with contact and verified-email coverage. Reported employee bands provide separate company-size context.
This page is derived from saved source records; per-contact mobile coverage and email-recency results are not established by this snapshot.
Recorded company descriptions support research; check company websites for current services. The selected preview is ordered by tracked contacts and is not a list of the best service providers.
Snapshot: September 27, 2026.
RevenueBase is a B2B data infrastructure company. Its September 3, 2026 published methodology describes a graph of 60 million companies and 398.9 million professional contacts; these platform figures differ from this page's totals. Published methodology ↗
Questions about this company list
What does Exact match mean for computational chemistry software companies?
The separate RevenueBase SmartSearch column identifies inclusion at the closest semantic matching preset. It is not a literal keyword match, a per-company confidence score or a quality endorsement. Changing the search form opens a new search in RevenueBase; it does not reclassify these saved rows.
How many computational chemistry software companies did RevenueBase find based in the United States?
The saved snapshot records 93 matching company records, 4,331 tracked contacts and 2,566 verified emails. The public preview displays 25 selected records.
Where do the company descriptions come from?
RevenueBase compiles company information from public sources, including company websites and public professional profiles such as LinkedIn, alongside information supplied by companies. The short recorded excerpt shown here is separate from the complete business description used for matching; individual source URLs and collection dates are not provided in this public snapshot.
How are the public companies ordered?
The selected public records are ordered by contacts tracked in RevenueBase, highest first. Contact coverage is a prospecting measure, not an assessment of the company's services or quality.
How can I get contact information?
Select a company's contact count to open its filtered contacts in RevenueBase. Free signup is required and includes 500 credits and limited free results. Verified emails, direct dials and mobile numbers depend on available coverage.
How current is this list?
Snapshot: September 27, 2026. Review each company's website for current services and locations. A recorded business description does not establish that every company offers every service named in the search.
What do headquarters and employee bands mean?
These are recorded company-level fields, rather than a map of every branch or a count of specialists. Missing headquarters or employee bands are labeled; older records may show a location separately from recorded headquarters.
Build your next target company list
Adapt this niche search and work with available contacts in RevenueBase.
Related lists
Computational chemistry software companies by geography
Cite this list
RevenueBase Data Team. Top 25 computational chemistry software companies based in the United States. Snapshot: September 27, 2026. https://revenuebase.ai/companies/computational-chemistry-software-companies/united-states.
This is a selected public preview of saved company records, rather than an independently verified census. Open the source page ↗
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