Oct 18, 2016
Experimental and Chemoinformatics Study of Tautomerism in a Database of Commercially Available Screening Samples
Experimental and Chemoinformatics Study of Tautomerism in a Database of Commercially Available Screening Samples
We investigated how many cases of the same chemical sold as different products (at possibly different prices) occurred in a prototypical large aggregated database and simultaneously tested the tautomerism definitions in the chemoinformatics toolkit CACTVS. We applied the standard CACTVS tautomeric transforms plus a set of recently developed ring–chain transforms to the Aldrich Market Select…
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