Take giant steps in chemistry
Intuitive 3D molecule designer
torchV10 is a powerful design and 3D SAR tool for medicinal chemists. Use it to take leaps in structural design while maintaining or improving biological activity.
Compare actives and inactives from multiple series, gathering the best from each. Employ this knowledge in the next design iteration using the in-built molecular editor for immediate feedback.
torchV10 gives you the ability to relate to molecules by biological activity. Molecules from the same or different series are compared as the protein sees them, enabling you to:
- Perfect the design of new lead compounds, exploring a range of lead optimization ideas.
- Get the most from your lab time by prioritizing compounds for synthesis.
- Design focused libraries for synthesis or initial screening.
- View ADME profiles and off-target activity prediction on all designs.
- Use powerful predictive QSAR models from Cresset’s forgeV10.
Platforms: Windows, Linux, Mac. Learn more.
The latest release of torchV10 has many improvements and exciting new features over its predecessor FieldAlign. In common with other members of the CressetproV10 suite, torchV10 uses the next generation of our XED force field to radically change how nitrogen atoms are modeled. torchV10 will read pdb files directly from the RCSB. The built in protein importer will split the pdb files to extract the ligand and protein, while the new molecular editor makes designing your next molecule easier than ever. Check out the full list of new functionality here
Compare fields to generate optimal alignment
Given the 3D structure of an active molecule and a series of 2D compounds, torchV10 will compare the molecules’ fields to generate the best 3D alignment for your compounds.
|Load protein-ligand crystal structures to visualize favorable interactions.|
|Load up to 10,000 molecules and convert them into 3D so 2D and 3D structures can be viewed side by side.|
|Load results of a ligand or protein based virtual screening experiment.|
|Study SAR of congeneric series by manually modifying structures and visualizing the change in the electrostatic and shape characteristics of the molecules.|
|Align and compare molecules using a common substructure or using electrostatic and shape characteristics.|
|Gain immediate feedback on new designs using the ‘score while you draw’ feature.|
|Automatically create energetically reasonable conformations for new designs and ensure these can bind to your target.|
|Score new molecules against detailed 3D QSAR models from Cresset’s forgeV10 software.|
|Optimize more than potency with the optional StarDrop module to predict off-target effects.|
|Virtual screen of 500 molecules.|
|GUI interface for virtual screening of 10,000 molecules.|
|Virtual screen of 100,000 molecules.|
|Create 3D model of binding (pharmacophore).|
|Create 3D QSAR models.|
|Use cluster resources.|