Webinar: ML-Enabled integration of affinity prediction and lead discovery: 3D-QSAR

Join our December miniWebinar led by Paul Hawkins, Product Evangelist. 

About this session: 

Virtual screening to discover potential new ligands for the protein of interest in a drug discovery project and predicting the binding affinity of those new ligands are two key tasks in drug discovery. These tasks are usually performed by separate methods, relying on different methods of molecular representation. This talk presents an integrated approach to both problems using OpenEye’s core science in molecular shape and color; predicting ligand binding affinity using similarity in shape and color, then using the model object from affinity prediction to perform ultra-large scale virtual screening, also using similarity in shape and color. The talk also presents a new approach to molecular design using an understanding of the relationship between color features and binding affinity.

About speaker: 

Paul studied chemistry at the University of Southampton, did his Ph.D. in medicinal chemistry at the University of St. Andrews, and was a NATO post-doctoral fellow at Pennsylvania State University. Since finishing his training he has worked in startup and mid-sized biotech companies on a wide variety of drug discovery projects, both as a medicinal chemist and a computational chemist. He has worked at OpenEye, Cadence Molecular Sciences for over 17 years in a variety of customer-facing and technical roles.

Over his career in experimental and computational chemistry Paul has published highly cited papers on a variety of topics including conformer generation, shape-based methods in virtual screening, and the application of statistical approaches to method validation. He is also a named inventor on a number of patents in drug discovery.