DesertSci is pleased to announce the latest developments for Viper Ligand Design:
– fine-grained torsion sampling based on SMARTS patterns to minimise torsion strain
– objective function for pose relaxation, removing vdW clashes in lower scoring hits
– additional parameters for automated Fragment scans and SMIRKS scans
– easy collating of results from multiple runs
– sorting of hits according to ligand efficiency scoring
The requirement for fast, efficient, and robust structure based ligand design software becomes increasingly important as the volume of protein structure data rapidly grows. This data is now available from a wide range of sources from high-throughput crystallographic fragment screening to CryoEM, and may include predicted structure data from the very latest and exciting developments in protein folding prediction (eg AlphaFold from Google). DesertSci continues to be focussed on creating and improving our software products for the ever changing reality of modern drug discovery requirements.
For more information or to organise an online demonstration of the software please contact us