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Improving Protein-Ligand Docking Results with High-Throughput Molecular Dynamics Simulations
Structure-based virtual screening (SBVS) relies on classical scoring functions that often fail to reliably discriminate binders from non-binders. In this work, we present a high-throughput protein-ligand complex MD simulations that uses the output from AutoDock Vina to improve docking results in dis...
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| Publicado no: | J Chem Inf Model |
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| Main Authors: | , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado em: |
2020
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| Assuntos: | |
| Acesso em linha: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7534544/ https://ncbi.nlm.nih.gov/pubmed/32227880 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jcim.0c00057 |
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