AI/ML WEBINAR

The application of Artificial Intelligence/Machine Learning (AI/ML) methods in drug discovery are maturing and their utility and impact is likely to permeate many aspects of drug discovery. Numerous methods, however, utilize structure-activity relationship (SAR) data without explicit use of 3D structural information of the ligand protein complex. Gilead is using BIOVIA’s Generative Therapeutics Design solution (GTD) to take advantage of 3D structural models, i.e. pharmacophoric representation of ligand protein interaction as well as typical docking/scoring steps. Using Gilead’s SAR data set pertaining to the discovery of spleen tyrosine kinase (SYK) inhibitors Entospletinib and Lanraplenib they found that common types of problems in medicinal chemistry can be effectively addressed via GTD.