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Examples of selection preferences based on simple physicochemical properties, and the corresponding SNB classifiers.

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posted on 2012-11-21, 02:27 authored by Peter S. Kutchukian, Nadya Y. Vasilyeva, Jordan Xu, Mika K. Lindvall, Michael P. Dillon, Meir Glick, John D. Coley, Natasja Brooijmans

A: Histogram of number of atoms of fragments selected by chemist 3 as good (green) or bad (red) starting points for drug discovery campaigns. Frequencies are normalized by the total number of selected or unselected compounds, respectively. B: Bayesian score versus number of atoms for minimal Bayesian model build for chemist 3. A positive score indicates a favorable number of atoms, while a negative score indicates an unfavorable number of atoms. C: Histogram of molecular polar surface area of fragments selected by chemist 12 as good (green) or bad (red) starting points for drug discovery campaigns. Frequencies are normalized by the total number of selected or unselected compounds, respectively. D: Bayesian score versus molecular polar surface area bins for SNB classifier built for chemist 12.

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