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Comparison Data Sets for Benchmarking QSAR Methodologies in Lead Optimization
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DOI：10.1021/ci900117m.png)
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摘要
En 中文
2D and 3D QSAR techniques are widely used in lead optimization-like processes. A compilation of 40 diverse data sets is described. It is proposed that these can be used as a common benchmark sample for comparisons of QSAR methodologies, primarily in terms of predictive ability. Use of this benchmark set will be useful for both assessment of new methods and for optimization of existing methods.
Keyword:
MOLECULAR-FIELD ANALYSIS
SIMILARITY INDEXES ANALYSIS
3D QSAR
STRUCTURAL REQUIREMENTS
BINDING AFFINITIES
ANALYSIS COMFA
RECEPTOR
INHIBITORS
3D-QSAR
PROTEIN
期刊
IF:
5.3
论文数:
9.1K
被引数:
4.0W
机构
引用论文
COMPARATIVE MOLECULAR-FIELD ANALYSIS (COMFA) .1. EFFECT OF SHAPE ON BINDING OF STEROIDS TO CARRIER PROTEINS比较分子场分析 (COMFA) 1.形状对类固醇与载体蛋白结合的影响
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