Computational approaches to structure-based ligand design.

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Developing and validating predictive decision tree models from mining chemical structural fingerprints and high–throughput screening data in PubChem (2008, methodology): “In the past, HTS data has been analyzed by various cheminformatics methods [ 6-17 ], such as cluster analysis[10], selection of structural homologs[11,12], data partitioning [13-16] etc.”