Similarity searching in large combinatorial chemistry spaces

The protein data bank: A computer-based archival file for macromolecular structures

F. C. Bernstein, Thomas F. Koetzle, G. J. B. Williams et al. · Journal of Molecular Biology · 1977 · 8.6K citations

Life Sciences, Biochemistry, Bioinformatics +14

SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules

David Weininger · Journal of Chemical Information and Computer Sciences · 1988 · 7.6K citations

Natural Sciences, Chemistry, Analytical Chemistry +5

A Fast Flexible Docking Method using an Incremental Construction Algorithm

Matthias Rarey, Bernd Krämer, Thomas Lengauer et al. · Journal of Molecular Biology · 1996 · 2.8K citations

Life Sciences, Medicinal Chemistry, Drug Design +9

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

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