Company lists · Data refreshed September 2026

Top 25 Drug design software companies based in the United States

Name: Drug design software companies based in the United States
Creator: RevenueBase
License: https://creativecommons.org/licenses/by/4.0/

Compiled by the RevenueBase Data Team Data refreshed Sep 1, 2026 245 companies tracked

RevenueBase identified 245 drug design software companies headquartered in the United States as of September 2026 and tracks 7,359 professional contacts across them, including 3,083 with verified work emails and 2,211 with mobile numbers. San Diego is the largest hub.

This list covers drug design software companies 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 1, 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.

How to read this list RevenueBase Smart Search rating on every row Refreshed Sep 1, 2026 86% judged on-target in blind review

245Companies

7,359Contacts tracked

3,083Verified emails

2,211Mobile numbers

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The 25 largest drug design software companies based in the United States

Ranked by team size

Top 25 of 245 drug design software companies based in the United States, ranked by team size, largest first. Data refreshed Sep 1, 2026. RevenueBase Smart Search rates how each company's information relates to drug design software companies: strong evidence (its own description names it), partial (names part of it), indirect (matched on the rest of its profile rather than the description shown). Click a contact count to view that company's people.
#	Company	RevenueBase Smart Search	Headquarters	Employees	Contacts
1	Arisglobal	Indirect evidence	Waltham, MA, United States	1,001-5,000	1,903 contacts →
	Indirect evidence “ArisGlobal is transforming the way today’s most successful life sciences companies develop breakthroughs and bring new products to market.” Source: RevenueBase Database · checked Sep 1, 2026
2	Certara	Strong evidence	Blue Bell, PA, United States	1,001-5,000	1,244 contacts →
	Strong evidence “Certara accelerates medicines using proprietary biosimulation software, technology and services to transform traditional drug discovery and development.” Source: RevenueBase Database · checked Sep 1, 2026
3	Chemaxon	Indirect evidence	San Diego, CA, United States	201-500	200 contacts →
	Indirect evidence “Chemaxon is a leading cheminformatics company, setting the industry standard for quality and accuracy.” Source: RevenueBase Database · checked Sep 1, 2026
4	Simulations Plus, INC	Strong evidence	Durham, NC, United States	201-500	183 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 1, 2026
5	D. E. Shaw Research	Indirect evidence	New York, NY, United States	51-200	148 contacts →
	Indirect evidence “D.” Source: RevenueBase Database · checked Sep 1, 2026
6	Openeye, Cadence Molecular Sciences	Strong evidence	Boston, MA, United States	51-200	122 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 1, 2026
7	Nimbus Therapeutics	Strong evidence	Boston, MA, United States	51-200	105 contacts →
	Strong evidence “Nimbus Therapeutics is a clinical-stage, structure-based drug discovery company developing novel small molecule medicines designed to act against well-validated but…” Source: RevenueBase Database · checked Sep 1, 2026
8	Metrum Research Group	Indirect evidence	Boston, MA, United States	51-200	93 contacts →
	Indirect evidence “Metrum Research Group, established in 2004, is a global leader in biomedical modeling and simulation.” Source: RevenueBase Database · checked Sep 1, 2026
9	Collaborative Drug Discovery - CDD Vault	Partial evidence	Burlingame, CA, United States	51-200	92 contacts →
	Partial evidence “Collaborative Drug Discovery's CDD VAULT is a hosted biological and chemical database that securely manages your private and external data.” Source: RevenueBase Database · checked Sep 1, 2026
10	Frontier Medicines	Partial evidence	South San Francisco, CA, United States	51-200	90 contacts →
	Partial evidence “Frontier Medicines, located in South San Francisco, CA and Boston, MA, is a precision medicine company that has pioneered a powerful discovery and development platform designed to…” Source: RevenueBase Database · checked Sep 1, 2026
11	IKTOS	Strong evidence	NJ, United States	51-200	76 contacts →
	Strong evidence “We are a leader in artificial intelligence and robotic solutions applied to research in medicinal chemistry and new drug design.” Source: RevenueBase Database · checked Sep 1, 2026
12	Circle Pharma, INC	Indirect evidence	South San Francisco, CA, United States	11-50	75 contacts →
	Indirect evidence “Circle Pharma initiated operations in June 2014 with seed funding from Pfizer, Inc.” Source: RevenueBase Database · checked Sep 1, 2026
13	Mestrelab Research S.L	Partial evidence	Escondido, CA, United States	51-200	70 contacts →
	Partial evidence “Mestrelab Research (Mestrelab) is a leading software development company specializing in innovative solutions for analytical chemistry.” Source: RevenueBase Database · checked Sep 1, 2026
14	Emolecules	Partial evidence	San Diego, CA, United States	51-200	67 contacts →
	Partial evidence “eMolecules is a leading chemical search-and-fulfillment platform that aims to reduce timelines in early drug discovery.” Source: RevenueBase Database · checked Sep 1, 2026
15	Tandemai	Partial evidence	New York, NY, United States	51-200	48 contacts →
	Partial evidence “TandemAI is an advanced technology company dedicated to reinventing drug discovery infrastructure.” Source: RevenueBase Database · checked Sep 1, 2026
16	Primrose BIO	Indirect evidence	San Diego, CA, United States	51-200	47 contacts →
	Indirect evidence “Primrose Bio offers radically new products and tools that unlock unexplored possibilities for the discovery, development, and manufacturing of new molecules.” Source: RevenueBase Database · checked Sep 1, 2026
17	VILYA	Partial evidence	South San Francisco, CA, United States	11-50	47 contacts →
	Partial 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 1, 2026
18	Belharra Therapeutics	Indirect evidence	San Diego, CA, United States	51-200	46 contacts →
	Indirect evidence “Belharra Therapeutics, Inc.” Source: RevenueBase Database · checked Sep 1, 2026
19	Vantai	Indirect evidence	New York, NY, United States	11-50	43 contacts →
	Indirect evidence “VantAI pairs bleeding-edge machine learning techniques with deep systems biology expertise to build computational models that uncover hidden relationships between molecules…” Source: RevenueBase Database · checked Sep 1, 2026
20	Superluminal Medicines INC	Indirect evidence	Boston, MA, United States	11-50	42 contacts →
	Indirect evidence “Superluminal Medicines is a Boston-based generative biology and chemistry company developing a differentiated pipeline and revolutionizing the speed and accuracy of how medicine…” Source: RevenueBase Database · checked Sep 1, 2026
21	Essential Software INC	Indirect evidence	Gaithersburg, MD, United States	51-200	42 contacts →
	Indirect evidence Source: RevenueBase Database · checked Sep 1, 2026
22	Scilligence	Partial evidence	United States	51-200	41 contacts →
	Partial evidence “Scilligence is a leading innovator of cross-platform, mobile cheminformatics and bioinformatics software solutions.” Source: RevenueBase Database · checked Sep 1, 2026
23	blackthorn.ai	Partial evidence	San Diego, CA, United States	11-50	33 contacts →
	Partial evidence “We build secure, compliant, and scalable software solutions for biotech teams - from data infrastructure and LIMS to ML-powered molecule discovery tools.” Source: RevenueBase Database · checked Sep 1, 2026
24	Atomwise	Partial evidence	San Francisco, CA, United States	11-50	31 contacts →
	Partial evidence “Atomwise is a preclinical pharma company revolutionizing how drugs are discovered with AI.” Source: RevenueBase Database · checked Sep 1, 2026
25	Nanome	Indirect evidence	San Diego, CA, United States	11-50	28 contacts →
	Indirect evidence “Nanome is the ultimate interface for scientific discovery, starting with molecular data.” Source: RevenueBase Database · checked Sep 1, 2026

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: drug design 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 drug design software companies.
Partial evidence: Its own public description names part of drug design software companies, so it works in or next to the category without describing itself that way.
Indirect evidence: The description shown does not name drug design 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 245 drug design software companies based in the United States

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Drug design software companies based in the United States at a glance

As of Sep 1, 2026

41.9%Verified-email coverage

30.0%Mobile-number coverage

30.0Average contacts per company

1-10Median size (employees)

8.6%Largest-city concentration · San Diego

Sep 1, 2026Page data refreshed

Companies by employee count

1-10

128

11-50

51-200

201-500

501-1,000

1,001-5,000

5,001-10,000

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 drug design 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.
What qualifies: Companies headquartered in the United States whose own description of what they do matches “drug design 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 drug design 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 drug design software companies, 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, 3,083 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 1, 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 drug design 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 drug design software companies are there based in the United States?

RevenueBase identified 245 drug design software companies 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?

Arisglobal, headquartered in Waltham, tops this list with the largest team on record.

Which city has the most drug design software companies?

San Diego leads with 21 headquartered companies, followed by Boston (19) and San Francisco (19).

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 3,083 verified decision-maker contacts tracked across these 245 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 1, 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.