Article Finding Spirocyclic and Strongly sp3 Cores as Scaffold and R-group ReplacementsWe show how Spark™ can focus searches on sp3 rich fragments to achieve compound designs with improved properties
Case study Free Energy calculations and bioisosteric replacement studies for identification of potential inhibitors of SARS-CoV-2 Mpro cystein proteaseObjective Cresset Discovery Services, specialists in Free Energy Perturbation (FEP) methods, carried out an FEP study on a dataset of compounds...
