Comparative molecular field analysis (CoMFA). 2. Toward its use with 3D-structural databases

Matthew Clark; Richard D. Cramer; Dumont M. Jones; David E. Patterson; Perry E. Simeroth

doi:10.1016/0898-5529(90)90120-W

Comparative molecular field analysis (CoMFA). 2. Toward its use with 3D-structural databases

Matthew Clark, Richard D. Cramer, Dumont M. Jones, David E. Patterson, Perry E. Simeroth

Research output: Contribution to journal › Article › peer-review

224 Scopus citations

Abstract

The primary importance of molecular fields in biological recognition, attested by the number of reported successful CoMFA applications, suggests possible applications in 3D databases. In further support of this possibility, the probability of chance correlation using PLS in typical CoMFA applications is found to be about 5% or less for a cross-validated r² of 0.3 or greater, a "field fit" strategy for automating the alignment of molecules by seeking minimal differences in their fields is outlined, and a non-biological application of CoMFA, carbonyl hydration, is presented.

Original language	English
Pages (from-to)	47-59
Number of pages	13
Journal	Tetrahedron Computer Methodology
Volume	3
Issue number	1
DOIs	https://doi.org/10.1016/0898-5529(90)90120-W
State	Published - Jan 1 1990
Externally published	Yes

Keywords

3D databases
carbonyl addition
chance correlation
CoMFA
Field-fit
PLS

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10.1016/0898-5529(90)90120-W

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AU - Patterson, David E.

AU - Simeroth, Perry E.

PY - 1990/1/1

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AB - The primary importance of molecular fields in biological recognition, attested by the number of reported successful CoMFA applications, suggests possible applications in 3D databases. In further support of this possibility, the probability of chance correlation using PLS in typical CoMFA applications is found to be about 5% or less for a cross-validated r2 of 0.3 or greater, a "field fit" strategy for automating the alignment of molecules by seeking minimal differences in their fields is outlined, and a non-biological application of CoMFA, carbonyl hydration, is presented.

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Comparative molecular field analysis (CoMFA). 2. Toward its use with 3D-structural databases

Abstract

Keywords

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