ACSMEDI-EFMC Medicinal Chemistry Frontiers 2023, Boston, Massachusetts

June 10, 2023 to June 13, 2023

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.


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
This hands-on design challenge will give participants the opportunity to design, computationally assess, and prioritize novel DAO inhibitors using LiveDesign. As part of this workshop, participants will have access to:

  • Ligand Designer: a validated docking and design model
  • Predicted physicochemical properties
  • Machine learning models for clearance and Kp,uu 
  • Target product profile MPO


June 12 | 12:45pm EDT
Dr. Eric Therrien, DirectorLarge-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



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