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A Systematic Evaulation of Analogs and Automated Read-across Prediction of Estrogenicity (BOSC)
Citation:
Pradeep, P., K. Mansouri, G. Patlewicz, AND R. Judson. A Systematic Evaulation of Analogs and Automated Read-across Prediction of Estrogenicity (BOSC). Presented at BOSC CSS Meeting, RTP, NC, November 16 - 18, 2016. https://doi.org/10.23645/epacomptox.5181022
Impact/Purpose:
Poster presented at the BOSC CSS meeting in RTP, NC
Description:
Read-across is a data gap filling technique widely used within category and analog approaches whereby property information for a data-poor (target) chemical is predicted using one or more “similar” chemicals (source analogs). Source analogs are typically identified on the basis of structural similarity. Although much technical guidance has been published for read-across, practical principles for identification and evaluation of the scientific validity of source analogs is still lacking. This case study sought to investigate (1) the ability of three structure descriptor methods (Pubchem, Chemotyper and MoSS) to identify analogs for read-across and predict Estrogen Receptor (ER) binding activity, and (2) the utility of data quality measures, physicochemical properties, and R-group properties for filtering relevant analogs to ascertain better predictions and improvement in uncertainty associated with read-across. For this case study ER binding predictions were predicted for a specific class of chemicals: hindered phenols. Hindered phenols are phenols with one or more bulky functional groups ortho to the hydroxyl group. e.g. 3-Chloro-4-hydroxybenzoic acid
URLs/Downloads:
DOI: A Systematic Evaulation of Analogs and Automated Read-across Prediction of Estrogenicity (BOSC)
CSS POSTER_BOSC_PPRADEEP.PDF (PDF, NA pp, 868.811 KB, about PDF)