Design and optimize small molecules with Generative AI and Physics-based methods
Chemistry42 is a comprehensive small molecules drug discovery platform. It streamlines hit identification, hit-to-lead, and lead optimization programs.
Apps
A Diverse Toolbox for Drug Discovery
Hit Identification
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
Cubes
ADMET
Optimization
Optimization
Hit-to-Lead
Alchemistry
Lead Opt.
Generative
Chemistry
Chemistry
WorkFlows
R-Group Exploration
Scaffold Hopping
Potency and
Selectivity Optimization
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
Prioritize results 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 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.