Pharmacophoric pattern matching in files of 3D chemical structures: evaluation of search performance

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

The Cambridge Crystallographic Data Centre: computer-based search, retrieval, analysis and display of information

Frank H. Allen, S. Bellard, M. D. Brice et al. · Acta Crystallographica Section B · 1979 · 1.2K citations

Natural Sciences, Chemistry, Computer Science +14

Real-Time Color Graphics in Studies of Molecular Interactions

Robert Langridge, Thomas E. Ferrin, Irwin D. Kuntz et al. · Science · 1981 · 229 citations

Computing, Visualization, Interactive Visualization +16

A Graph-Theoretic Algorithm for Matching Chemical Structures.

Edward H. Sussenguth · Journal of Chemical Documentation · 1965 · 151 citations

Natural Sciences, Chemistry, Computer Science +11

Implementation of nearest-neighbor searching in an online chemical structure search system

Peter Willett, Vivienne Winterman, David Bawden · Journal of Chemical Information and Computer Sciences · 1986 · 133 citations

Computing, Chemistry, Computer Science +9