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Development and validation of an improved algorithm for overlaying flexible molecules
A program for overlaying multiple flexible molecules has been developed. Candidate overlays are generated by a novel fingerprint algorithm, scored on three objective functions (union volume, hydrogen-bond match, and hydrophobic match), and ranked by constrained Pareto ranking. A diverse subset of th...
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| Main Authors: | , , , , , |
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| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
Springer Netherlands
2012
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| Teme: | |
| Online dostop: | https://ncbi.nlm.nih.gov/pmc/articles/PMC3348445/ https://ncbi.nlm.nih.gov/pubmed/22538643 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-012-9573-y |
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