Chemistry42

What it does

Chemistry42 is a small molecule drug discovery platform from Insilico Medicine. Users provide target proteins, ligands, pharmacophore hypotheses, or existing molecular structures, along with desired compound profiles and ADMET criteria. The platform produces generated molecules, synthetic route predictions, ADMET and off-target profiles, relative binding free energy estimates, and visualizations of generated molecules in the binding site.

Teams use Chemistry42 to run hit identification, hit-to-lead, and lead optimization experiments. It combines generative models for de novo design, scaffold hopping, and R-group exploration with physics-based methods such as relative binding free energy calculation, and it can incorporate external tools such as QSAR models and molecular dynamics simulators. Generated results can be filtered and prioritized, and building blocks visualized.

Chemistry42 suits medicinal and computational chemists in pharma, biotech, and academic or startup settings. Access begins with a sign-up request, and the page lists subscription options including a route for academia and startups. Buyers should confirm pricing and data and compute requirements with the vendor.

What it can do

• Generative de novo design, hit optimization, scaffold hopping, and R-group search for small molecules
• Retrosynthesis prediction for uploaded or generated structures, trained on expert-annotated reaction templates
• ADMET and selectivity profiling, including off-target kinome selectivity prediction
• Relative binding free energy estimation using physics-based methods
• Model training on custom datasets such as in vitro activity or simulation data
• Visualization of generations with Generative Topographic Mapping compared against public data

Works with

• External tools such as QSAR models, MD simulators, and in-house databases (customizable per the platform description)

Before you choose

• Pricing amounts are not listed on the product page, so cost planning requires contacting the vendor or checking the subscription options.
• Predictions are computational and generated molecules require expert evaluation; the text does not describe validation guarantees.
• The platform is aimed at medicinal chemists and drug discovery teams and is not a consumer product.

Listed under

• Data
• Research

Get started

Use the sign-up link; an academia/startup subscription route is also listed.

1. Sign up for access through the Chemistry42 cloud request page.
2. Upload a target protein and/or ligand, and specify a pharmacophore hypothesis or anchor hypothesis.
3. Choose a target compound profile and define the desirable ADMET profile, then track, review, and filter the experiment results.

Yearly billing is shown with a 16% discount relative to monthly. Verify specific prices, currency, and any trial terms with the vendor.

We couldn’t find published prices for Chemistry42. See their pricing page ↗

Sources for this overview

Product pages, documentation, and pricing checked 29 Oct 2026. Each source supports part of the overview; availability and prices can change.

• Chemistry42 ↗pharma.ai
• Main | Insilico Medicine ↗insilico.com

Company website

pharma.ai: product, pricing and policy pages

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knowledge_base

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Last checked 29 Oct 2026. Every field keeps its source and date; unknown means we couldn’t confirm it.