Harness the power of Generative AI
and Physics-based methods
and Physics-based methods
Chemistry42 is a comprehensive small molecules drug discovery platform. It combines both the flexibility of generative AI and accuracy of physics-based methods to create optimal molecules.
3.1
Apps
Generative
Chemistry
Chemistry
Create novel small molecules with optimized properties using generative AI: de novo design, hit optimization, scaffold hopping and R-groups search.
Predict and optimize physicochemical and ADMET molecular properties.
ADMET
Profiling
Profiling
Predict kinome activity to find off-targets and build selectivity profiles.
Accurately estimate the relative binding free energy to prioritize molecules with efficient physics-based methods.
Alchemistry
Golden
Cubes
Cubes
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 optimization, Golden Cubes, Alchemistry
Hit ID
Golden
Cubes
Cubes
ADMET
Profiling
Profiling
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.
Boston
1000 Massachusetts Avenue, Suite 126,
Cambridge, MA 02138
Cambridge, MA 02138
NEW YORK
345 Park Avenue South,
2nd Floor Suite 006 New York,
NY 10010
2nd Floor Suite 006 New York,
NY 10010
MONTREAL
1250 René-Lévesque Ouest,
Suite 3710, Montréal, Québec,
Canada H3B 4W8
Suite 3710, Montréal, Québec,
Canada H3B 4W8
Suzhou
Unit 301, Building 4, Area B, Phase III, Biomedical Industrial Park, No. 99 Jingu Road, Suzhou Industrial Park, Huqiu District, Suzhou, Jiangsu Province
Abu dhabi
Level 6, Unit 08, Block A, IRENA HQ Building Masdar City, Abu Dhabi, United Arab Emirates
Shanghai
9F, Chamtime Plaza Block C, Lane 2889, Jinke Road, Pudong New Area, Shanghai
Taipei
Suite 1303, No. 333, Sec. 1, Keelung Rd., Xinyi Dist., Taipei, 110, Taiwan
Hong Kong
Unit 310, 3/F, Building 8W, Phase 2, Hong Kong Science Park, Pak Shek Kok, New Territories, Hong Kong