torchV10lite 10.3.0 R 22157
A powerful 3D molecule designer
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.
torchV10lite 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.
NOTE: You can get a 12 months license if you register for free HERE. The license that you'll receive will expire in 12 months, but you may re-register for another at that time.
- 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.
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What's New in This Release:
- New support for multiple activities in activity miner:
- Find and understand selectivity cliffs Visualize SAR across multiple assays Set different error bars on each activity
- Automatic calculation of selectivity between primary and secondary activities