PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results

被引：978

作者：

Dixon, Steven L.

Smondyrev, Alexander M.

Knoll, Eric H.

Rao, Shashidhar N.

Shaw, David E.

Friesner, Richard A.

机构：

[1] Schrodinger Inc, New York, NY 10036 USA

[2] Columbia Univ, Dept Chem, New York, NY 10027 USA

[3] DE Shaw & Co, New York, NY 10036 USA

来源：

JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN | 2006年 / 20卷 / 10-11期

关键词：

pharmacophore perception; 3D QSAR; 3D databases; ligand-based design;

D O I：

10.1007/s10822-006-9087-6

中图分类号：

Q5 [生物化学]; Q7 [分子生物学];

学科分类号：

071010 ; 081704 ;

摘要：

We introduce PHASE, a highly flexible system for common pharmacophore identification and assessment, 3D QSAR model development, and 3D database creation and searching. The primary workflows and tasks supported by PHASE are described, and details of the underlying scientific methodologies are provided. Using results from previously published investigations, PHASE is compared directly to other ligand-based software for its ability to identify target pharmacophores, rationalize structure-activity data, and predict activities of external compounds.

引用

页码：647 / 671

页数：25

共 6 条

[1] GUND P, 1974, COMPUTER SEARCHING M, V3, P33
[2] Guner OsmanF., 2000, PHARMACOPHORE PERCEP
[3] RHO-SIGMA-PI ANALYSIS . METHOD FOR CORRELATION OF BIOLOGICAL ACTIVITY + CHEMICAL STRUCTURE
HANSCH, C
FUJITA, T
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1964, 86 (08) : 1616 - &
[4] MARTIN YC, 1978, QUANTITATIVE DRUG DE
[5] Topliss J. G., 1983, QUANTITATIVE STRUCTU, V19
[6] Pharmacophore discovery - Lessons learned
van Drie, JH
[J]. CURRENT PHARMACEUTICAL DESIGN, 2003, 9 (20) : 1649 - 1664

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