Screening of high production volume chemicals for estrogen receptor binding activity (II) by the MultiCASE expert system.
A structurally and functionally diverse and cross-validated quantitative structure-activity knowledge database generated by the MultiCASE expert system was used to screen 2526 high production volume chemicals (HPVCs) for their estrogen receptor binding activity. 73 HPVCs were found to contain structural features or biophores that have been documented as having the ability to bind to the estrogen receptor. Potential chemicals were ranked according to their quantitatively predicted ER binding potential and the details of the biophores found in them are discussed.
Klopman
Gilles
G
Department of Chemistry, Case Western Reserve University, 10900 Euclid Avenue, Cleveland, OH 44106, USA. gxk6@po.cwru.edu
Chakravarti
Suman K
SK
D000818:Animals; D001185:Artificial Intelligence; D001665:Binding Sites; D016208:Databases, Factual; D004703:Endocrine System / Q000187:drug effects*; D005544:Forecasting; D006801:Humans; D011960:Receptors, Estrogen / Q000187:drug effects* / Q000378:metabolism*; D013329:Structure-Activity Relationship; D015262:Xenobiotics / Q000009:adverse effects*
D011960:Receptors, Estrogen; D015262:Xenobiotics