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Chemistry42

by Insilico Medicine

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ADMET and selectivity
Predictive models profile and optimize ADMET and selectivity, including as standalone tools or within generative experiments. · pharma.ai, 14 Nov 2026
Audience and access
The page has a dedicated offering for academia and startups, and links to sign up and log in through Chemistry42 Cloud. · pharma.ai, 14 Nov 2026
Binding free energy
Alchemistry computes relative protein-ligand binding free energy to help prioritize lead compounds. · pharma.ai, 14 Nov 2026
Building blocks
The retrosynthesis tool includes a collection of 300,000 commercially available building blocks. · pharma.ai, 14 Nov 2026
Concurrency limit
Tokens govern how many experiments users in an organization can run simultaneously; token requirements vary by experiment settings. · pharma.ai, 14 Nov 2026
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. · pharma.ai, 14 Nov 2026
External tools
The platform can be customized with external QSAR models, MD simulators, and in-house databases. · pharma.ai, 14 Nov 2026
Generative chemistry
The platform supports de novo design, hit optimization, scaffold hopping, and R-group search. · pharma.ai, 14 Nov 2026
Model training
Users can train predictive models on their own data, including in vitro activity or simulation data. · pharma.ai, 14 Nov 2026
Molecular dynamics
MDFlow provides simulation workflows for biomolecules and complexes, from system building and sampling through reporting. · pharma.ai, 14 Nov 2026
Purpose
Chemistry42 is a small-molecule drug discovery platform for hit identification, hit-to-lead, and lead optimization. · pharma.ai, 14 Nov 2026
Retrosynthesis
It predicts synthetic routes for uploaded or generated molecular structures using expert-annotated reaction templates. · pharma.ai, 14 Nov 2026
Security caveat
The privacy policy says the company uses commercially acceptable protective measures but cannot guarantee absolute security. · pharma.ai, 14 Nov 2026
Subscription use
The terms limit subscription use to internal drug discovery by the customer organization and its affiliates. · pharma.ai, 14 Nov 2026
Support
The terms say Insilico will use reasonable commercial efforts to host, support, and maintain the subscription. · pharma.ai, 14 Nov 2026

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