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Automated clustering of probe molecules from solvent mapping of protein surfaces: New algorithms applied to hot-spot mapping and structure-based drug design
Use of solvent-mapping, based on multiple-copy minimization (MCM) techniques, is common in structure-based drug discovery. The minima of small-molecule probes define locations for complementary interactions within a binding pocket. Here, we present improved methods for MCM. In particular, a Jarvis-P...
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| Main Authors: | , , |
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| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2008
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2856601/ https://ncbi.nlm.nih.gov/pubmed/18679808 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-008-9231-6 |
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