Chemistry42

Insilico Medicine · checked 14 Nov 2026

#6 · AI Drug Discovery Software

Visit pharma.ai ↗ Alternatives Chemistry42 vs DrugEx

How it plugs in

—Public API

NoOpen source

NoFree tier

Signal on AI Drug Discovery Software4.9#6 of 33

Chemistry42 is a small-molecule drug discovery platform for hit identification, hit-to-lead, and lead optimization.

Near it

All alternatives →

Runs on

Web
Windows
Mac
Linux
iOS
Android

Facts

Website: pharma.ai
Price: Not published
Free trial: Not stated
ADMET and selectivity: Predictive models profile and optimize ADMET and selectivity, including as standalone tools or within generative experiments.
Audience and access: The page has a dedicated offering for academia and startups, and links to sign up and log in through Chemistry42 Cloud.
Binding free energy: Alchemistry computes relative protein-ligand binding free energy to help prioritize lead compounds.
Building blocks: The retrosynthesis tool includes a collection of 300,000 commercially available building blocks.
Concurrency limit: Tokens govern how many experiments users in an organization can run simultaneously; token requirements vary by experiment settings.
Data hosting: The privacy policy states SaaS data is processed in Seoul for cloud.chemistry42.com subscriptions and in Ireland for lab.chemistry42.com subscriptions.
External tools: The platform can be customized with external QSAR models, MD simulators, and in-house databases.
Generative chemistry: The platform supports de novo design, hit optimization, scaffold hopping, and R-group search.
Model training: Users can train predictive models on their own data, including in vitro activity or simulation data.
Molecular dynamics: MDFlow provides simulation workflows for biomolecules and complexes, from system building and sampling through reporting.
Retrosynthesis: It predicts synthetic routes for uploaded or generated molecular structures using expert-annotated reaction templates.
Security caveat: The privacy policy says the company uses commercially acceptable protective measures but cannot guarantee absolute security.

On these boards

AI Drug Discovery Software#6 of 33

Built Chemistry42?

Claim the page, then edit your card yourself from your member desk: its name, words, logo, screenshots, plans and links. Your desk shows how many readers open it.

Claim Chemistry42