1999
DOI: 10.1002/(sici)1521-3773(19991004)38:19<2894::aid-anie2894>3.0.co;2-f
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“Scaffold-Hopping” by Topological Pharmacophore Search: A Contribution to Virtual Screening

Abstract: A chemically advanced template search (CATS) based on topological pharmacophore models has been developed as a technique for virtual screening. This technique has successfully identified novel potent Ca(2+) antagonists (such as 2) that have a similar activity to 1 (a known T-channel blocking agent) in a library of several hundred thousand compounds on the basis of a correlation vector representation.

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Cited by 679 publications
(566 citation statements)
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“…The performance of six different topological fingerprints and one 3D structural fingerprint was evaluated: (1) 2048-bit Daylight, 12 (2) 988-bit Unity, 13 (3) 166-bit MDL Keys, 14 (4) 1024-bit ECFP_4, 15 (5) 1024-bit FCFP_4, 15 (6) 1200-bit CATS, 16,17 and (7) FEPOPS. 18 Daylight fingerprints were generated from an in-house program based on the Daylight toolkit.…”
Section: Similarity Measuresmentioning
confidence: 99%
“…The performance of six different topological fingerprints and one 3D structural fingerprint was evaluated: (1) 2048-bit Daylight, 12 (2) 988-bit Unity, 13 (3) 166-bit MDL Keys, 14 (4) 1024-bit ECFP_4, 15 (5) 1024-bit FCFP_4, 15 (6) 1200-bit CATS, 16,17 and (7) FEPOPS. 18 Daylight fingerprints were generated from an in-house program based on the Daylight toolkit.…”
Section: Similarity Measuresmentioning
confidence: 99%
“…15 MOE descriptors include various 2D and 3D descriptors. 2D descriptors were physical properties, subdivided surface areas, atom and bonds counts, Kier-Hall connectivity and Kappa Shape indices, adjacency and distance matrix descriptors, pharmacophore feature descriptors, and partial charges descriptors.…”
Section: Methodsmentioning
confidence: 99%
“…Specifically, they have been inspired by the MDL 320 keys [48] and the CATS (chemically advanced template search) concept [49]: they hence combine chemical substructure recognition (MDLstyle) with topologically-relevant pharmacophore patterns based on atom-pairs (CATS-style), in an effort to bridge the gap between substructural and pharmacophore descriptors. The fingerprints are thus more general in nature than the two previous ones; they have been studied previously in an extended evaluation of descriptors for mapping chemistry-biology relationships, this validation involving over a thousand QSAR series, each containing 25 or more compounds and spanning 2 log units in activity, using automated multivariate statistics [26,50].…”
Section: Structural Representationsmentioning
confidence: 99%