Company lists · Data refreshed September 2026
Top 25 Molecular modeling software companies worldwide
RevenueBase identified 444 molecular modeling software companies worldwide as of September 2026 and tracks 7,348 professional contacts across them, including 3,810 with verified work emails. The United States is the largest market and London the largest hub.
This list covers molecular modeling software companies worldwide, matched on what each company actually does as described in its own words. Ranked by team size, largest first. Every row shows the company's own description, its RevenueBase Smart Search rating, and when it was last checked. Data refreshed September 28, 2026. Country and city lists for molecular modeling software companies follow the table.
Published by RevenueBase, a B2B data infrastructure company. This list was built with RevenueBase Smart Search, 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 molecular modeling software companies worldwide
Ranked by team size| # | Company | Contacts | |||
|---|---|---|---|---|---|
| 1 | 1,237 contacts → | ||||
Partial evidence “Certara accelerates medicines using proprietary biosimulation software, technology and services to transform traditional drug discovery and development.” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 2 | 957 contacts → | ||||
Indirect evidence “Schrödinger’s industry-leading computational platform facilitates the research efforts of biopharmaceutical and industrial companies, academic institutions, and government…” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 3 | 405 contacts → | ||||
Partial evidence “Dotmatics is the global leader in R&D scientific software that connects science, data, and decision-making.” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 4 | 184 contacts → | ||||
Indirect evidence “Advanced Chemistry Development, Inc,(ACD/Labs) develops and commercialzes informatics solutions for chemical, biochemical, and pharmaceutical R&D.” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 5 | 183 contacts → | ||||
Indirect evidence “Chemaxon is a leading cheminformatics company, setting the industry standard for quality and accuracy.” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 6 | 182 contacts → | ||||
Strong evidence “Simulations Plus is a leading provider of modeling and simulation software and consulting services supporting drug discovery, development research, and regulatory submissions.” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 7 | 149 contacts → | ||||
Partial evidence “Accelerating molecular discovery through the power of Chemputation.” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 8 | 149 contacts → | ||||
Indirect evidence “D.” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 9 | 121 contacts → | ||||
Strong evidence “OpenEye, Cadence Molecular Sciences is an industry leader in computational molecular design based on decades of delivering rapid, robust, and scalable software, toolkits, and…” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 10 | 98 contacts → | ||||
Partial evidence “Evogene Ltd.(Nasdaq/TASE: EVGN) is a pioneering company in computational chemistry, specializing in the generative design of small molecules for the pharmaceutical and…” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 11 | 87 contacts → | ||||
Partial evidence “Cresset® is revolutionizing molecule design and cross-team communication, combining cutting-edge science with AI/ML to enable our customers to discover new compounds faster and…” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 12 | 73 contacts → | ||||
Partial evidence “Discngine is a leading developer and provider of scientific software for Life Science Research organizations.” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 13 | 71 contacts → | ||||
Partial evidence “Mestrelab Research (Mestrelab) is a leading software development company specializing in innovative solutions for analytical chemistry.” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 14 | 66 contacts → | ||||
Indirect evidence “OMass Therapeutics is a private pharmaceutical company, focused on structural mass spectrometry to discover novel medicines.” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 15 | 63 contacts → | ||||
Partial evidence “CCG (Chemical Computing Group) is a leading supplier of software solutions for life sciences.” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 16 | 53 contacts → | ||||
Strong evidence “Optibrium provides elegant software solutions for small molecule design, optimisation and data analysis.” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 17 | 52 contacts → | ||||
Indirect evidence “Founded in 2018, QunaSys is the world's leading developer of innovative algorithms in chemistry, focused on accelerating the development of quantum technology applicability.” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 18 | 50 contacts → | ||||
Indirect evidence “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.” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 19 | 44 contacts → | ||||
Indirect evidence “Kcat Enzymatic is an enzyme/protein engineering group that specializes in providing optimized enzymes for your applications We are a group of computational chemists and biologists…” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 20 | 41 contacts → | ||||
Partial evidence “Scilligence is a leading innovator of cross-platform, mobile cheminformatics and bioinformatics software solutions.” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 21 | 40 contacts → | ||||
Indirect evidence “Nostrum Biodiscovery is a spin-off from the Barcelona Supercomputing Center (BSC-CNS) and the Institute for Research in Biomedicine (IRB), two of the most recognized Spanish…” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 22 | 38 contacts → | ||||
Indirect evidence “We leverage AI and data to design creative and accurate chemical syntheses.” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 23 | 38 contacts → | ||||
Partial evidence “QC Ware is a quantum computing software company building enterprise solutions.” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 24 | 37 contacts → | ||||
Partial evidence “HQS Quantum Simulations develops production-ready software that turns quantum physics into practical tools for spectroscopy.” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 25 | 36 contacts → | ||||
Indirect evidence “quattro research addresses the needs of life science and biotech industry by providing solutions to manage all scientific data produced in modern drug discovery projects.” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
RevenueBase Smart Search
RevenueBase Smart Search assesses information from a company’s LinkedIn profile, information supplied directly by the company, its website, and other publicly available sources. It uses that information to rate how closely the company relates to this list’s category: molecular modeling software companies. Every row carries its rating and the description the rating was read from, so each one can be checked rather than taken on trust.
- Strong evidence
- The company's own public description of its business names molecular modeling software companies.
- Partial evidence
- Its own public description names part of molecular modeling software companies, so it works in or next to the category without describing itself that way.
- Indirect evidence
- The description shown does not name molecular modeling software companies. The match rests on the rest of the company's public profile rather than the one sentence quoted here, so this is the rating to check first.
RevenueBase Smart Search is how these lists are built: RevenueBase's data engine and AI assemble the companies that match a category defined in a user's own words, so a list can be about what companies actually do rather than about whichever industry code they were filed under.
Showing 25 of 444 molecular modeling software companies worldwide
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Molecular modeling software companies worldwide at a glance
As of Sep 28, 2026Companies by employee count
Email recency is reported on each country list linked below.
How this list was built
Company categories are rarely black and white. RevenueBase reads each company's own description of its business to decide whether it belongs among molecular modeling software companies, so some rows will be adjacent to the category rather than pure plays. The description and RevenueBase Smart Search rating on every row are there so you can check each match yourself.
- Source
- The RevenueBase company graph: 60 million companies and 398.9 million professional contacts resolved from primary sources, queried with RevenueBase Smart Search, the natural-language company search available to every RevenueBase user.
- Coverage
- Every country. Country and city lists for molecular modeling software companies are linked below.
- What qualifies
- Companies worldwide whose own description of what they do matches “molecular modeling software companies”. Matching reads each company's description, not its industry code or its name.
- RevenueBase Smart Search
- RevenueBase Smart Search is how this list is assembled and how each row is rated. RevenueBase's data engine and AI assess a company's LinkedIn profile, information supplied directly by the company, its website and other publicly available information, then relate it to a category defined in a user's own words. Each row is rated strong evidence (its own description names molecular modeling software companies), partial evidence (it names part of the category) or indirect evidence (the description shown names none of it and the match rests on the rest of the company's profile). The description supporting each rating is quoted on the row.
- What we exclude
- Companies whose own description does not clearly place them among molecular modeling software companies, and records with no verified work email.
- Match quality
- In blind human judging of this matching method, 86% of matched companies were on target. Expect roughly 1 in 7 rows to be adjacent to the category rather than a pure play. Every row shows the company's own description and its RevenueBase Smart Search rating so you can judge each match yourself. Read the full methodology: how the lists are built, how the judging worked, and what the figure means.
- 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 listed company carries at least one verified work email, 3,810 across the full list. 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 28, 2026. Lists refresh periodically as the graph is re-checked.
- Corrections
- Wrong category, wrong headquarters, or a company that has closed? Use “Report an issue” on any row. Reports go to the RevenueBase Data Team and feed back into the company graph.
Molecular modeling software companies by location
3 lists · largest firstEvery Molecular modeling software companies list RevenueBase publishes, by country and city. Counts are matching companies in each list as of its own refresh date.
Countries
Frequently asked
What is RevenueBase Smart Search?
RevenueBase Smart Search is how RevenueBase decides which companies belong on this list and how strongly each one fits. Its data engine and AI assess a company's LinkedIn profile, information supplied directly by the company, its website and other publicly available information, then relate it to the category the list is about. Each row is rated strong evidence when the company's own description names molecular modeling software companies, partial evidence when it names part of the category, and indirect evidence when the description shown names none of it and the match rests on the rest of the company's profile.
How many molecular modeling software companies are there worldwide?
RevenueBase identified 444 molecular modeling software companies worldwide as of September 2026, matched on each company's own description of what it does rather than its industry code.
What is the largest company on this list?
Certara, headquartered in Radnor, tops this list with the largest team on record.
Which country has the most molecular modeling software companies?
The United States leads with 107 companies, followed by the United Kingdom (46) and Germany (26). Every molecular modeling software companies list by country and city is linked on this page.
Which city has the most molecular modeling software companies?
London leads with 12 headquartered companies, followed by Cambridge (10) and San Diego (7).
How do I get contact information for these companies?
A free RevenueBase account lets you run this exact search and work the top results, verified emails and direct dials included. Upgrading unlocks all 3,810 verified decision-maker contacts tracked across these 444 companies.
How current is this list?
The list refreshes periodically as the company graph is re-checked. This page's figures were pulled on September 28, 2026.
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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 Smart Search, 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.