MENTHOR,a database system for the storage and retrieval of three-dimensional molecular structures and associated data searchable by substructural,biologic, physical,or geometric properties |
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Authors: | Yvonne C Martin Elizabeth B Danaher Catherine S May David Weininger |
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Institution: | (1) Pharmaceutical Products Division, Abbott Laboratories, 60064 Abbott Park, IL, USA;(2) Medicinal Chemistry Project, Pomona College, 91711 Claremont, CA, USA |
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Abstract: | Summary MENTHOR is a database system for the storage and retrieval of three-dimensional coordinate and charge information on molecules as well as of traditional biological and physical properties. Our molecular graphics system retrieves from MENTHOR structural information in individual molecules and receptor map/macromolecular binding site hypotheses. Substructural searches of MENTHOR are used to find starting coordinates for molecular modeling and traditional database searches of MENTHOR identify compounds for which modeling is needed. It also forms the data to be searched with ALLADDIN, our substructure/geometric search program. MENTHOR expedites molecular modeling by organizing previous work and facilitating transmission of information between individuals. Examples from modeling of D-2 receptor agonists are shown. |
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Keywords: | Molecular graphics Databases for molecular structures Binding site models Substructural searching Dopaminergic agonists |
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