Journal of Chemical Information and Modeling

Mar 2011

MultiMCS: a fast algorithm for the maximum common substructure problem on multiple molecules

Several efficient correspondence graph-based algorithms for determining the maximum common substructure (MCS) of a pair of molecules have been published in the literature. The extension of the problem to three or more molecules is however nontrivial; heuristics used to increase the efficiency in the two-molecule case are either inapplicable to the many-molecule case or do not provide significant speedups.

Expert Opinion on Drug Safety

Nov 2008

A systems biology based integrative framework to enhance the predictivity of in vitro methods for drug-induced liver injury

Liver injury is the most common cause of postmarketing withdrawal of drugs. Traditional animal toxicity testing methods have proved to be imperfect tools for predicting toxicity observed in the clinic.