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Comparison Data Sets for Benchmarking QSAR Methodologies in Lead Optimization
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AI
DOI：10.1021/ci900117m.png)
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Abstract
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.
Keywords:
MOLECULAR-FIELD ANALYSIS
SIMILARITY INDEXES ANALYSIS
3D QSAR
STRUCTURAL REQUIREMENTS
BINDING AFFINITIES
ANALYSIS COMFA
RECEPTOR
INHIBITORS
3D-QSAR
PROTEIN
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