Date(s) - 12 May 2022
11:00 am - 12:00 pm
What: AutoDesigner, a De Novo Design Algorithm for Rapidly Exploring Large Chemical Space for Lead Optimization: Application to the Design and Synthesis of D-Amino Acid Oxidase Inhibitors
When: May 12, 4 PM BST / 11 AM EDT / 8 AM PDT
The lead optimization stage of a drug discovery program generally involves the design, synthesis, and assaying of hundreds to thousands of compounds. The design phase is usually carried out via traditional medicinal chemistry approaches and/or structure-based drug design (SBDD) when suitable structural information is available. Two of the major limitations of this approach are (1) difficulty in rapidly designing potent molecules that adhere to myriad project criteria, or the multiparameter optimization (MPO) problem, and (2) the relatively small number of molecules explored compared to the vast size of chemical space. To address these limitations we have developed AutoDesigner, a de novo design algorithm.
- Karl Leswing, Machine Learning Tech Lead, Schrödinger
Ready to Get Involved?
There has never been a more important time to collaborate to innovate as an industry! If you would like to find out more about the benefits of Pistoia Alliance membership and how you can get involved with all the different initiatives we run, please send an email to Membership@PistoiaAlliance.org.