Join Dr. Prabhu Raman, Scientific R&D Manager at BIOVIA, as he explores various in silico methods to accelerate small molecule lead optimization in BIOVIA Discovery Studio.
Hear Dr. Prabhu Raman, Scientific R&D Manager at BIOVIA, explore various in silico methods to accelerate small molecule lead optimization in BIOVIA Discovery Studio.
This talk focuses on physics-based computational methods to assist in small molecule lead optimization (LO). Attention is placed on new tools implemented in BIOVIA Discovery Studio for protein-ligand binding affinity calculation and their applicability domains in early and late-stage LO. Early LO can benefit from the rapid screening of a large number of design ideas; toward this goal, the utility of a recently implemented end-point method to screen congeneric ligands will be discussed. Complimentary to this, the development and validation of an accurate explicit solvent-free energy perturbation (FEP) workflow for late-stage LO will be presented.
Addressing the relatively higher computing time of FEP, a newly deployed alternative free energy method called Lambda Dynamics is presented that allows for efficient R-group chemical space exploration. Addressing different domains of applicability, these methods together have the potential to bring significant efficiency and effectiveness to small molecule lead optimization.