Company lists · Data refreshed September 2026

Top 25 Cheminformatics software companies based in the United States

Name: Cheminformatics 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 27, 2026 432 companies tracked

RevenueBase identified 432 cheminformatics software companies headquartered in the United States as of September 2026 and tracks 16,896 professional contacts across them, including 7,011 with verified work emails. San Diego is the largest hub.

This list covers cheminformatics 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 27, 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 HQ checked on every row RevenueBase Smart Search rating on every row Refreshed Sep 27, 2026 86% judged on-target in blind review

432Companies

16,896Contacts tracked

7,011Verified emails

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The 25 largest cheminformatics software companies based in the United States

Ranked by team size

Top 25 of 432 cheminformatics software companies based in the United States, ranked by team size, largest first. Data refreshed Sep 27, 2026. RevenueBase Smart Search rates how each company's information relates to cheminformatics 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	CAS	Indirect evidence	Columbus, OH, United StatesHQ checked Sep 27, 2026	1,001-5,000	2,898 contacts →
	Indirect evidence “CAS is a leader in scientific information solutions and a division of the American Chemical Society.” Source: RevenueBase Database · checked Sep 27, 2026
2	Arisglobal	Indirect evidence	Waltham, MA, United StatesHQ checked Sep 27, 2026	1,001-5,000	1,905 contacts →
	Indirect evidence “ArisGlobal is an AI-first technology company at the forefront of life sciences and the creator of LifeSphere®, the platform trusted by hundreds of life sciences organizations…” Source: RevenueBase Database · checked Sep 27, 2026
3	Certara	Partial evidence	Radnor, PA, United StatesHQ checked Sep 27, 2026	1,001-5,000	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 27, 2026
4	Schrödinger	Indirect evidence	New York, NY, United StatesHQ checked Sep 27, 2026	501-1,000	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 27, 2026
5	Excelra	Indirect evidence	Iselin, NJ, United StatesHQ checked Sep 27, 2026	501-1,000	894 contacts →
	Indirect evidence “Discover how Excelra, a leader in biopharma data and analytics, uniquely blends scientific understanding with technological expertise.” Source: RevenueBase Database · checked Sep 27, 2026
6	Phenomenex	Indirect evidence	Torrance, CA, United StatesHQ checked Sep 27, 2026	1,001-5,000	660 contacts →
	Indirect evidence “Phenomenex is a global technology leader committed to developing novel analytical chemistry solutions that solve the separation and purification challenges of researchers in…” Source: RevenueBase Database · checked Sep 27, 2026
7	Dotmatics	Partial evidence	Boston, MA, United StatesHQ checked Sep 27, 2026	501-1,000	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 27, 2026
8	Gilson	Indirect evidence	Middleton, WI, United StatesHQ checked Sep 27, 2026	501-1,000	389 contacts →
	Indirect evidence “Gilson provides high quality, dependable solutions for today's demanding liquid chromatography, solid phase extraction, liquid handling and gel permeation chromatography clean-up…” Source: RevenueBase Database · checked Sep 27, 2026
9	Velsera	Indirect evidence	Charlestown, MA, United StatesHQ checked Sep 27, 2026	501-1,000	369 contacts →
	Indirect evidence “Velsera was formed in 2023 through the shared vision of Seven Bridges and Pierian, with a mission to accelerate the discovery, development, and delivery of life-changing insights.” Source: RevenueBase Database · checked Sep 27, 2026
10	Pointcross Life Sciences	Partial evidence	Foster City, CA, United StatesHQ checked Sep 27, 2026	51-200	194 contacts →
	Partial evidence “PointCross Inc, founded in 2007 out of Foster City, CA, is a software company built to provide the life science industry solutions in big data analytics, management, and…” Source: RevenueBase Database · checked Sep 27, 2026
11	Selleck Chemicals LLC	Indirect evidence	Houston, TX, United StatesHQ checked Sep 27, 2026	1,001-5,000	187 contacts →
	Indirect evidence “Welcome to Selleck Chemicals!” Source: RevenueBase Database · checked Sep 27, 2026
12	Adesis, INC	Indirect evidence	New Castle, DE, United StatesHQ checked Sep 27, 2026	51-200	182 contacts →
	Indirect evidence “Adesis Inc.” Source: RevenueBase Database · checked Sep 27, 2026
13	Simulations Plus, INC	Partial evidence	Durham, NC, United StatesHQ checked Sep 27, 2026	201-500	182 contacts →
	Partial 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 27, 2026
14	X-Chem, INC	Indirect evidence	Waltham, MA, United StatesHQ checked Sep 27, 2026	201-500	156 contacts →
	Indirect evidence “X-Chem is your preferred partner for innovative small molecule discovery.” Source: RevenueBase Database · checked Sep 27, 2026
15	Biospectra, INC	Indirect evidence	Bangor, PA, United StatesHQ checked Sep 27, 2026	201-500	152 contacts →
	Indirect evidence “BioSpectra Inc.(BSI), is a privately-owned manufacturer of premium pharmaceutical ingredients and bulk, cGMP fine chemicals, in service to many leading BioPharma companies around…” Source: RevenueBase Database · checked Sep 27, 2026
16	D. E. Shaw Research	Indirect evidence	New York, NY, United StatesHQ checked Sep 27, 2026	51-200	149 contacts →
	Indirect evidence “D.” Source: RevenueBase Database · checked Sep 27, 2026
17	NJ Bio, INC	Indirect evidence	Princeton, NJ, United StatesHQ checked Sep 27, 2026	51-200	139 contacts →
	Indirect evidence “NJ Bio Inc.” Source: RevenueBase Database · checked Sep 27, 2026
18	Terray Therapeutics	Indirect evidence	Pasadena, CA, United StatesHQ checked Sep 27, 2026	51-200	128 contacts →
	Indirect evidence “Terray is a biotechnology company with the technology, data, and mindset to radically change the way we discover and develop small molecule therapeutics.” Source: RevenueBase Database · checked Sep 27, 2026
19	Aganitha	Indirect evidence	Gilroy, CA, United StatesHQ checked Sep 27, 2026	51-200	124 contacts →
	Indirect evidence “At Aganitha, we make AI work for Science.” Source: RevenueBase Database · checked Sep 27, 2026
20	Openeye, Cadence Molecular Sciences	Partial evidence	Santa Fe, NM, United StatesHQ checked Sep 27, 2026	51-200	121 contacts →
	Partial 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 27, 2026
21	Nimbus Therapeutics	Indirect evidence	Boston, MA, United StatesHQ checked Sep 27, 2026	51-200	102 contacts →
	Indirect 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 27, 2026
22	Kanto Corporation	Indirect evidence	Portland, OR, United StatesHQ checked Sep 27, 2026	51-200	95 contacts →
	Indirect evidence “Kanto is the leading reagent manufacturer worldwide.” Source: RevenueBase Database · checked Sep 27, 2026
23	Frontier Medicines	Indirect evidence	South San Francisco, MA, United StatesHQ checked Sep 27, 2026	51-200	91 contacts →
	Indirect 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 27, 2026
24	Collaborative Drug Discovery - CDD Vault	Indirect evidence	Burlingame, CA, United StatesHQ checked Sep 27, 2026	51-200	91 contacts →
	Indirect 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 27, 2026
25	OLI	Indirect evidence	Parsippany, NJ, United StatesHQ checked Sep 27, 2026	51-200	83 contacts →
	Indirect evidence “For more than fifty years, OLI has helped engineers predict and solve the world’s toughest chemistry problems.” Source: RevenueBase Database · checked Sep 27, 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: cheminformatics 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 cheminformatics software companies.
Partial evidence: Its own public description names part of cheminformatics software companies, so it works in or next to the category without describing itself that way.
Indirect evidence: The description shown does not name cheminformatics 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 432 cheminformatics software companies based in the United States

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Cheminformatics software companies based in the United States at a glance

As of Sep 27, 2026

41.5%Verified-email coverage

39.1Average contacts per company

1-10Median size (employees)

6.5%Largest-city concentration · San Diego

Sep 27, 2026Page data refreshed

Companies by employee count

1-10

217

11-50

123

51-200

201-500

501-1,000

1,001-5,000

5,001-10,000

10001+

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 432 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 cheminformatics 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 “cheminformatics 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 cheminformatics 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 cheminformatics 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, 7,011 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 27, 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 cheminformatics 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 cheminformatics software companies are there based in the United States?

RevenueBase identified 432 cheminformatics 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?

CAS, headquartered in Columbus, tops this list with the largest team on record.

Which city has the most cheminformatics software companies?

San Diego leads with 28 headquartered companies, followed by Boston (15) and New York (11).

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 7,011 verified decision-maker contacts tracked across these 432 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 27, 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.