Company lists · Data refreshed September 2026
Top 25 Molecular simulation software providers based in the United States
RevenueBase identified 72 molecular simulation software providers headquartered in the United States as of September 2026 and tracks 3,957 professional contacts across them, including 2,464 with verified work emails. New York is the largest hub.
This list covers molecular simulation software providers headquartered in the United States, 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.
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 simulation software providers based in the United States
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 | 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. | |||||
| 5 | 149 contacts → | ||||
Indirect evidence “D.” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 6 | 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. | |||||
| 7 | 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. | |||||
| 8 | 35 contacts → | ||||
Indirect evidence “Overview: AccutarBio employs artificial intelligence to revolutionize drug discovery.” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 9 | 28 contacts → | ||||
Partial evidence “Nanome is the ultimate interface for scientific discovery, starting with molecular data.” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 10 | 26 contacts → | ||||
Partial evidence “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…” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 11 | 25 contacts → | ||||
Strong evidence “MetaCell is a life science-focused software company composed of scientists and software engineers with deep domain expertise in computational neuroscience, molecular biology, data…” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 12 | 23 contacts → | ||||
Strong evidence “CPFD Software is advancing multiphase simulation and technology.” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 13 | 22 contacts → | ||||
Partial evidence “QSimulate is reshaping the Future of Computational Drug Discovery by providing revolutionary quantum-powered simulation solutions that reduce R&D timelines and increase the…” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 14 | 20 contacts → | ||||
Partial evidence “DeltaSoft has been providing scientific software and expert services for research companies since 1996.” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 15 | 15 contacts → | ||||
Indirect evidence “Pythialabs is an innovative technology start-up based in Los Angeles that aims to develop cutting-edge solutions for the biotechnology industry.” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 16 | 11 contacts → | ||||
Partial evidence “At we provide web interfaces and APIs for the leading publicly available molecular design tools.” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 17 | 11 contacts → | ||||
Partial evidence “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.” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 18 | 10 contacts → | ||||
Indirect evidence “Revilico is an end-to-end drug discovery platform that bridges computational modeling and experimental validation.” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 19 | 9 contacts → | ||||
Strong evidence “We’ve created the gold standard software to predictively model molecular interactions.” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 20 | 8 contacts → | ||||
Indirect evidence “The Open Force Field Initiative is a network of academic and industry researchers working together to advance science and infrastructure required for building the next generation…” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 21 | 7 contacts → | ||||
Indirect evidence “Build advanced fluid models in minutes, predict real-time dynamics with precision, and solve more complex fluid flow problems faster.” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 22 | 7 contacts → | ||||
Indirect evidence “Mat3ra.com (formerly Exabyte.io) is a technology startup company based in San Francisco, California developing a novel way to design and discover advanced materials through…” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 23 | 6 contacts → | ||||
Indirect evidence Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 24 | 6 contacts → | ||||
Partial evidence “Advancing the exchange and availability of chemical information by providing chemists with a platform for drawing molecular structures and managing chemical information.” Source: RevenueBase Database · checked Sep 28, 2026Thanks. The Data Team will review it. | |||||
| 25 | 5 contacts → | ||||
Partial evidence “Examol is developing an integrated data, method and workflow platform for computational drug discovery in the small molecule space.” 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 simulation software providers. 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 simulation software providers.
- Partial evidence
- Its own public description names part of molecular simulation software providers, so it works in or next to the category without describing itself that way.
- Indirect evidence
- The description shown does not name molecular simulation software providers. 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 72 molecular simulation software providers based in the United States
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Molecular simulation software providers based in the United States at a glance
As of Sep 28, 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 72 companies.
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 simulation software providers, 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.
- What qualifies
- Companies headquartered in the United States whose own description of what they do matches “molecular simulation software providers”. 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 simulation software providers), 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 simulation software providers, and records with no verified work email. Companies headquartered outside United States are excluded even when they keep an office there.
- 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, 2,464 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.
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 simulation software providers, 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 simulation software providers are there based in the United States?
RevenueBase identified 72 molecular simulation software providers headquartered in the United States 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 city has the most molecular simulation software providers?
New York leads with 5 headquartered companies, followed by Boston (4) and San Diego (4).
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 2,464 verified decision-maker contacts tracked across these 72 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.
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