Molecular surface comparison. 2. Similarity of electrostatic vector fields in drug design
| Autor: | Colin Edge, Frank E. Blaney, Rob W. Phippen |
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| Rok vydání: | 1995 |
| Předmět: |
Indoles
Theoretical computer science Surface Properties Receptors Drug Tropisetron Scalar (mathematics) Molecular Conformation Biophysics Biochemistry Molecular graphics Granisetron Structure-Activity Relationship Electricity Isomerism Bridged Bicyclo Compounds Electric field GABA-A Receptor Agonists Graphics Diazepam Chemistry Triazolam Benzazepines Bridged Bicyclo Compounds Heterocyclic Ondansetron Pyridazines Anti-Anxiety Agents Pharmaceutical Preparations Molecular vector Drug Design Receptors Serotonin Benzamides Pyrazoles Vector field Serotonin Antagonists Receptors Serotonin 5-HT3 Biological system Carbolines Protein Binding |
| Zdroj: | Journal of Molecular Graphics. 13:165-174 |
| ISSN: | 0263-7855 |
| DOI: | 10.1016/0263-7855(95)00015-x |
| Popis: | In the first article of this series a real-time graphics method was described for molecular similarity of scalar properties. This has now been extended for the comparison of molecular vector properties, most notably electrostatic field. A comparison of the various techniques of calculating fields is presented that includes a new method based on natural orbital fitted point charges. In the two examples described, namely, a series of benzodiazepine agonists and a set of serotonin 5-HT3 antagonists, the program has been shown to produce useful pharmacophoric overlaps that can be used in the design of novel therapeutic agents. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
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