De novo design of molecular architectures by evolutionary assembly of drug-derived building blocks

Chemical Similarity Searching

Peter Willett, John M. Barnard, Geoffrey M. Downs · Journal of Chemical Information and Computer Sciences · 1998 · 1.8K citations

Pharmacy, Chemistry, Drug Discovery +13

Virtual screening—an overview

W. Patrick Walters, Matthew T. Stahl, Mark A. Murcko · Drug Discovery Today · 1998 · 992 citations

RECAPRetrosynthetic Combinatorial Analysis Procedure:  A Powerful New Technique for Identifying Privileged Molecular Fragments with Useful Applications in Combinatorial Chemistry

Xiao Qing Lewell, Duncan B. Judd, Michael M. Hann · Journal of Chemical Information and Computer Sciences · 1998 · 701 citations

Pharmacy, Medicinal Chemistry, Combinatorial Chemistry +13

“Scaffold-Hopping” by Topological Pharmacophore Search: A Contribution to Virtual Screening

Gisbert Schneider, Werner Neidhart, Thomas Giller et al. · Angewandte Chemie International Edition · 1999 · 691 citations

Pharmacy, Medicinal Chemistry, Pharmacology +14

MAB, a generally applicable molecular force field for structure modelling in medicinal chemistry

Paul R. Gerber, Klaus M�ller · Journal of Computer-Aided Molecular Design · 1995 · 595 citations

Natural Sciences, Medicinal Chemistry, Biomolecular Modeling +15