QM Lunch and Learn with Product Manager Art Bochevarov

March 14, 2018

Come join QM Product Manager Art Bochevarov at the Schrödinger Cambridge office on Wednesday, March 14th from 12:00pm - 1:30pm for a discussion on novel quantum chemistry workflows that are directly applicable to drug discovery. Topics that will be covered include:

  • Recent innovations in automated transition state search using AutoTS that facilitate computational prediction of covalent warhead reactivity, ADMET liabilities, process chemistry reactions, etc.
  • Automated generation and scoring of protonation forms through the Conformer and Tautomer Predictor. This may be of interest to researchers working with FEP+, particularly for ligands that are prone to tautomerism.
  • A preview of our new macro-pKa workflow, which predicts pKa for ligands characterized by complex protonation equilibria in solution (such as severe tautomerism).

Please use the link below to register and confirm your spot. If you have any questions, please email wade.miller@schrodinger.com. We look forward to seeing you there!