Here we use shape signatures in ́ligand-basedî mode, scanning a large database for compounds similar in shape to known endocrine disruptors.
Our target is a large subset (115,000 compounds) of the NCI Database6. Coordinates for the compounds in the NCI library are supplied by Tripos, Inc. as part of the UNITY chemical database package. Shape signatures information has been generated for all co
Our queries are four compounds known to be endocrine disruptors: 17-_-estradiol, coumestrol, DES, and tamoxifen.A selection of the top hits for 1D signatures searches are presented in Figs. 7-10. (Hits were ranked on the basis of distance between target a
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