Active-site-directed 3D database searching: Pharmacophore extraction and validation of hits
| Autor: | Richard A. Sykes, David E. Clark, Christopher W. Murray, David R. Westhead |
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| Rok vydání: | 1996 |
| Předmět: |
Models
Molecular Databases Factual Macromolecular Substances Computer science computer.software_genre DOCK Drug Discovery Computer Graphics Computer Simulation Physical and Theoretical Chemistry Graphics Binding Sites Molecular Structure Database biology food and beverages Active site Computer Science Applications Drug Design biology.protein Computer-Aided Design Data mining Pharmacophore computer Software Scope (computer science) |
| Zdroj: | Journal of Computer-Aided Molecular Design. 10:397-416 |
| ISSN: | 1573-4951 0920-654X |
| DOI: | 10.1007/bf00124472 |
| Popis: | Two new computational tools, PRO_PHARMEX and PRO_SCOPE, for use in active-site-directed searching of 3D databases are described. PRO_PHARMEX is a flexible, graphics-based program facilitating the extraction of pharmacophores from the active site of a target macromolecule. These pharmacophores can then be used to search a variety of databases for novel lead compounds. Such searches can often generate many 'hits' of varying quality. To aid the user in setting priorities for purchase, synthesis or testing, PRO_SCOPE can be used to dock molecules rapidly back into the active site and to assign them a score using an empirical scoring function correlated to the free energy of binding. To illustrate how these tools can add value to existing 3D database software, their use in the design of novel thrombin inhibitors is described. |
| Databáze: | OpenAIRE |
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