Molecular informatics as an enabling in silico technology platform for drug discovery

Abstract

The molecular informatics platform, as implemented today in the Molecular and Library Informatics (MLI) Technology Program at Novartis Institutes for BioMedical Research (NIBR) Discovery Technologies, will be presented. The mission of the MLI program is primarily defined to contribute to the selection of screening hit and lead compounds using in silico methods. The MLI technology program aims to provide an integrated pipeline of computational methods for high-throughput in silico screening combining specific cheminformatics, bioinformatics, docking and 3D pharmacophore applications. The four core activities of the group include: 1) Molecular diversity management; 2) In silico screening using HTD (high-throughput docking) and 3D pharmacophore searching; 3) Integrated analysis of HTS (high-throughput screening) and profiling data; and 4) Database management and software engineering in the field of in silico screening. The contribution of these activities to the drug discovery process will be summarized together with novel trends in the field.