Chemical Similarity Using Geometric Atom Pair Descriptors
Chemical Similarity Using Geometric Atom Pair Descriptors
R. Sheridan,M. D. Miller,D. Underwood,S. Kearsley
1996 · DOI: 10.1021/ci950275b
Journal of chemical information and computer sciences · 164 Citations
TLDR
This paper describes the geometric atom pair, the 3D analog of the topological atom pair descriptor, and shows the results of geometric similarity searches using the CONCORD-build structures of typical small druglike molecules as probes.