Dr. Jerome Wicker recently presented our latest work on the effect of charge and conformation on enrichment of DUD-E targets. Using both our own in-house ElectroShape compound descriptors and other commercially available descriptors, Jerome demonstrated how different conformer generation methods and partial charge models can improve the ranking of actives and decoys for targets in the DUD-E dataset.
For more information, or a copy of Jerome’s slides please, Contact us.