| Synergy of Advanced Virtual and High-throughput Screening Technologies for Increasing Productivity of Small Molecule Drug Discovery |
|
Presentation: P01005 Session: Cheminformatics, Library Design and Virtual HTS - Poster SessionKonstantin Balakin, Sergey Bugrov, Vasily Kazey, Yan Ivanenkov, Andrey Skorenko and Andrey Ivashchenko, ChemDiv, Inc. Presenting Author: Konstantin Balakin, ChemDiv, Inc. - USA Integration of chemistry, biology and informatics is essential in order to accelerate the discovery of quality lead compounds. In particular, rapid and effective processing of high-throughput biological screening data is needed to identify the molecular features associated with the activity. Powerful and flexible data management systems are key to addressing many challenges inherent to HTS data mining. Here we describe two practical approaches to processing HTS data and developing biological activity models. Such systems provide a functional interface between real and virtual screening programs. The synergy of these powerful technologies will increase the efficiency with which high quality clinical candidates are produced, thus providing a great benefit to the industry. |