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Automated partial atomic charge assignment for drug-like molecules: a fast knapsack approach
A key factor in computational drug design is the consistency and reliability with which intermolecular interactions between a wide variety of molecules can be described. Here we present a procedure to efficiently, reliably and automatically assign partial atomic charges to atoms based on known distr...
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| Publicado no: | Algorithms Mol Biol |
|---|---|
| Main Authors: | , , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
BioMed Central
2019
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC6364451/ https://ncbi.nlm.nih.gov/pubmed/30839948 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13015-019-0138-7 |
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