ACSMEDI-EFMC Medicinal Chemistry Frontiers 2023, Boston, Massachusetts
Schrödinger is excited to be participating in the ACSMEDI-EFMC Medicinal Chemistry Frontiers 2023 conference taking place on June 10th-13th in Boston, Massachusetts. Join us for a presentation and a workshop by Schrödinger scientists.
Speaker | Title/Abstract | Date/Time |
Wade Miller, Senior Scientist | Augmenting Medicinal Chemistry with Digital Chemistry: A Lead Optimization Design Challenge for D-Amino Acid Oxidase Inhibitors Inhibition of D-amino-acid oxidase (DAO), an enzyme that oxidizes D-amino acids to ⍺-keto acids, has been hypothesized as a potential therapeutic strategy for schizophrenia
| June 12 | 12:45pm EDT |
Dr. Eric Therrien, Director | Large-scale in silico fragment screening of ~200 million fragments based on Absolute Free Energy Perturbation Fragment screening has witnessed remarkable success with 6 FDA approved drugs and many more in clinical trials. Here we present a computational innovation to dramatically expand the scope of fragment screening, from screening typical ~3k - 30k experimental fragment libraries to screening ~200 million fragments with high hit rates. This approach involves a virtual screening funnel based on Absolute Free Energy Perturbation to rigorously score diverse fragments based on their predicted binding affinities, allowing for only a small number of fragments (~25-50) to be purchased and/or synthesized for experimental testing. This approach has already been successfully applied during the hit finding stage for seven active drug discovery projects, resulting in potent (uM - nM), ligand efficient starting points from which to initiate our discovery campaigns. | June 13 | 3:00pm EDT |