UGM & Conference in North America

Can Machine-Learning post-processing of docking results yield an improvement in activity prediction?

Jeff Warrington
Senior Scientist, Cytokinetics
(THURSDAY, June 22 - Scientific Presentations, 14:30-15:00)

As part of our ongoing efforts in understanding muscle biology, we investigated the use of docking and scoring to optimize our efforts in a small molecule muscle contractility program. Enabled by multiple structures, and a larger well-controlled dataset, our follow-on program offered a unique opportunity to test the abilities of recent advances in machine-learning assisted docking, and field test their use. Herein are described some of the advantages and pitfalls of such an approach.