RICT 2023

57th International Conference on Medicinal Chemistry

Drug Discovery and Selection

 Lille, France    July 5-7, 2023

Company Workshop

The following workshop will be organised during the lunch break on Thursday, July 6. Participation is free of charge, but for organisational matters we kindly ask you to sign up for it during your online registration process.

Augmenting Medicinal Chemistry with Digital Chemistry: a CDK2 Inhibitor Design Challenge

Presented by: Zeineb Si Chaib

This hands-on design challenge will give participants the opportunity to design, computationally assess, and prioritise novel CDK2 inhibitors using Schrödinger’s enterprise informatics platform; LiveDesign. As part of the design challenge, participants will have access to:

  • A validated docking and design model
  • Predicted physicochemical properties
  • Machine learning models for various ADMET properties
  • A tool which searches ChEMBL and vendor databases (with over 1 billion total compounds) at rapid speeds to estimate the novelty of designed compounds
  • A Target Product Profile MPO that will be used to determine the ‘winning’ design