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RESEARCH PRODUCT
General topological patterns of known drugs.
Jorge GalvezRamón García-domenechJ.v. De Julián-ortizsubject
Models MolecularTheoretical computer scienceMolecular StructureChemistryStereochemistryComputer Graphics and Computer-Aided DesignStructure-Activity RelationshipPharmaceutical PreparationsDrug DesignMaterials ChemistryPhysical and Theoretical ChemistryMolecular topologyRelevant informationSpectroscopyTopology (chemistry)description
Abstract Discriminating “drug-like” from “non-drug-like” compounds is a relatively emerging topic within the drug research. The basic assumption is that it is possible to obtain relevant information from structural features common to the known drugs, in order to discard a huge number of candidate chemical structures with low probability of becoming drugs. A graph-theoretical contribution to this subject is reported in this paper, by making exclusive use of linear relationships. The results suggest that it is possible to achieve a pattern of general pharmacological activity based on molecular topology. Conclusions are tentative pending verification of the results with larger compound libraries.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2001-12-01 | Journal of molecular graphicsmodelling |