Carsten Detering
BioSolveIT Inc
USA
Title: Digging in untapped chemical space: How to combine novelty and synthetic access
Biography
Biography: Carsten Detering
Abstract
No matter how big your in-house library and no matter how many compounds you acquire as supplement, it merely scratches the surface of what chemists are capable of synthesizing. While all that it takes is capturing chemical reactions in a computer-readable fashion. Consider as an example a combinatorial synthesis protocol for the discovery of novel CDK2 inhibitors. The original Science publication by Gray et al. reports 19 reagents for R1, 7 for R2, and 10 for R3 resulting in 19 x 7 x 10 = 1,330 products. Sensibly extended reagent lists with commercially available primary amines and alcohols leads to roughly 70 million compounds for this single reaction protocol. Similarly we collated many more protocols for a number of targets and also including some purely chemistry-driven libraries, which now constitutes a Chemical Space of hundreds of billions of virtual compounds with high likelihood of straight forward synthetic access. We make this literature-derived collection publicly available and also provide a unique similarity search method capable to explore such wealth of data. Imagine de novo design of (a) hit expansion libraries, (b) follow-up series and (c) fragment evolution designs from within an all accessible compound space. We will demonstrate how this can become reality