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Assessment of conformational ensemble sizes necessary for specific resolutions of coverage of conformational space
The size of conformational ensembles required for regular coverage of the conformational space of drug-like molecules was examined. Using the conformer generation program Omega, the number of regularly-distributed conformers (NRC) of flexible compounds was determined as a function of the root mean s...
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| Autori principali: | , , , |
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| Natura: | Artigo |
| Lingua: | Inglês |
| Pubblicazione: |
2007
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| Soggetti: | |
| Accesso online: | https://ncbi.nlm.nih.gov/pmc/articles/PMC2040338/ https://ncbi.nlm.nih.gov/pubmed/17569521 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/ci7000956 |
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