Semantic Computing and Drug Discovery - A Preliminary Report
Charles C.N. Wang, David Hecht, Phillip C.‐Y. Sheu, Jeffrey J. P. Tsai · 2013
Computer-aided drug design methodologies have proven to be very effective, greatly enhancing the efficiency of drug discovery and development processes. In this paper we describe how to integrate complex drug discovery problems and computational solutions via a semantic interface. In particular we describe a Structured Natural Language approach to chemical similarity searches, quantitative structure activity relationship (QSAR) modeling and in silico protein-ligand docking.