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
Generative
Chemistry
Chemistry
Golden
Cubes
Cubes
Retrosynthesis
Model
Training
Training
ADMET
Optimization
Optimization
Alchemistry
A Diverse Toolbox for Drug Discovery
Hit ID
Hit-to-Lead
Lead Opt.
Hit Identification
Fully de novo generative chemistry, Virtual Screening
Hit-to-Lead
R-group exploration, Scaffold hopping
ADMET & Selectivity optimization, Relative Binding Free Energy estimation
Lead Optimization
WorkFlows
R-Group Exploration
Scaffold Hopping
Potency and Selectivity Optimization
Generative ADMET Optimization
Launch a Ligand-Based or Structure-Based Drug Discovery workflow.
Generative Chemistry
Generative models ensemble will Create optimal molecules based on your criteria.
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.
Physics-based core — an algorithm built on fundamental principles of physics for unprecedented accuracy and speed
Alchemistry
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.
Our AI models are trained to perform well on novel chemotypes, allowing you to confidently use them in generation and screening experiments.
Model Training
Train a state-of-the-art model on your data, including in vitro activity or simulation data.
Coming December 2024
Predict synthetic routes for uploaded or generated molecular structures.
Retrosynthesis
Trained on the unique library of Expert-annotated Reaction templates with a focus on the medicinal chemists’ reaction toolbox.
Collection of 300K Commercially available Building blocks
indexed within searchable CAS registry numbers.
Extensive support of chemo-, regio- and stereo-selectivity.
indexed within searchable CAS registry numbers.
Extensive support of chemo-, regio- and stereo-selectivity.
Coming Early 2025
NEW
Golden Cubes
Golden Cubes is a proprietary engine that achieves high accuracy thanks to multi-dimensional Self-Organizing Maps.
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.
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