Pharmacophoric pattern matching in files of 3D chemical structures: comparison of geometric searching algorithms

Algorithm 457: finding all cliques of an undirected graph

Coen Bron, Joep Kerbosch · Communications of the ACM · 1973 · 2.5K citations · Full text

Computing, Computer Systems, Data Mining +7

A geometric approach to macromolecule-ligand interactions

Irwin D. Kuntz, Jeffrey M. Blaney, Stuart J. Oatley et al. · Journal of Molecular Biology · 1982 · 2.3K citations

Natural Sciences, Biophysics, Chemistry +11

An Algorithm for Subgraph Isomorphism

J. R. Ullmann · Journal of the ACM · 1976 · 2.3K citations · Full text

Computing, Computer Engineering, Computer Science +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

Rapid comparison of protein structures

A. McLachlan · Acta Crystallographica Section A · 1982 · 395 citations

Life Sciences, Biochemistry, Computational Chemistry +10