This retrospective will highlight some nonlinearities related to models and their usage in cheminformatics. From Cramer's BC(DEF) [1] to ChemGPS [2], and from ligand-based virtual screening [3] to Benet's BDDCS [4], this cheminformatics journey will highlight some of the evolving facets of cheminformatics, as it moves from understanding of chemical properties towards translational research.[1] Cramer RD. J. Am. Chem. Soc. 1980, 102:1837-1849[2] Oprea TI, Gottfries J. J. Comb. Chem. 2001,3:157-166[3] Bologa CG, et al. Nature Chem. Biol. 2006, 2:207-212[4] Wu CY, Benet LZ. Pharm. Res. 2005, 22:11-23

Think local, act global: Some challenges in cheminformatics and drug research

246th National Meeting (2013)

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