Graph-Based Methods for Rational Drug Design

Abstract Rational drug design deals with computational methods to accelerate the development of new drugs. Among other tasks, it is necessary analyze huge databases small molecules. Since a direct relationship between structure these molecules and their effect (e.g., toxicity) can be assumed in many cases, wide set based on modeling as graphs attributes. Here, we discuss our results concerning structural molecular similarity searches clustering put them into wider context graph search. In particular, algorithms for computing w.r.t. maximum common subgraphs extension domain specific requirements.