Digging in untapped chemical space: How to combine novelty and synthetic access

5^th International Conference on Medicinal Chemistry & Computer Aided Drug Designing and Drug Delivery

December 05-07, 2016 Phoenix, USA

Carsten Detering

BioSolveIT Inc, USA

Keynote: Med chem

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.

Biography :

Carsten Detering obtained his PhD in Physical Chemistry from the Freie Universitaet Berlin in Germany in 2001. He did his Post-Doc at the University of Washington in Seattle where he worked on the application of docking software for nucleic acid drug targets and rational design of new inhibitors for a malaria project. In 2005 he came to BioSolveIT in Germany as an Application Scientist first, later filling the position of Senior Key Account Manager and Executive VP of Sales, North America, before moving back to Seattle as CEO of BioSolveIT Inc, the North American subsidiary of BioSolveIT.

Email: detering@biosolveit.com