Chemistry42 is a comprehensive small molecules drug discovery platform. It streamlines hit identification, hit-to-lead, and lead optimization programs.
Fully de novo generative chemistry, Virtual Screening
Hit-to-Lead
R-group exploration, Scaffold hopping
Lead Optimization
ADMET & Selectivity optimization, Relative Binding Free Energy estimation
Hit ID
Golden Cubes
ADMET Optimization
Hit-to-Lead
Alchemistry
Lead Opt.
Generative Chemistry
WorkFlows
R-Group Exploration
Scaffold Hopping
Potency and Selectivity Optimization
Generative ADMET Optimization
Launch a Ligand-Based or Structure-Based Drug Discovery workflow.
Generative models ensemble will Create optimal molecules based on your criteria.
Generative Chemistry
Prioritizeresults using Alchemistry, ADMET profiling, and Golden Cubes.
Customize the platform with your external tools such as QSAR models, MD simulators, and in-house databases.
Alchemistry
Physics-based core — an algorithm built on fundamental principles of physics for unprecedented accuracy and speed
Compute the relative binding free energy between your protein and ligands to prioritize your lead compounds. Augment your analysis with experimental data to determine the absolute binding free energy.
ADMET Profiling
Predict and optimize the ADMET profile of your lead molecules. Use our ADMET models as stand-alone tools or with Generative Chemistry to guide the design towards better molecules.
Golden Cubes
Predict kinome activity and selectivity. Golden Cubes works with 2D and 3D structures, using models trained on carefully curated activity datasets.
Golden Cubes is a proprietary engine that achieves high accuracy thanks to multi-dimensional Self-Organizing Maps.
Upload your target protein and/or ligand.
Specify a pharmacophore hypothesis.
Select an anchor hypothesis to preserve 3D fragments.
Choose a target compound profile. Use Chemistry42GPT for help.
Define desirable ADMET profile.
Track your experiment's progress.
Review and filter the results, prioritize your lead compounds.
Visualize building blocks.
Visualize generated molecules in the binding site.