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HT-SuMD: making molecular dynamics simulations suitable for fragment-based screening. A comparative study with NMR
Fragment-based lead discovery (FBLD) is one of the most efficient methods to develop new drugs. We present here a new computational protocol called High-Throughput Supervised Molecular Dynamics (HT-SuMD), which makes it possible to automatically screen up to thousands of fragments, representing ther...
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| Izdano u: | J Enzyme Inhib Med Chem |
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| Glavni autori: | , , , , , , , |
| Format: | Artigo |
| Jezik: | Inglês |
| Izdano: |
Taylor & Francis
2020
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| Teme: | |
| Online pristup: | https://ncbi.nlm.nih.gov/pmc/articles/PMC7598995/ https://ncbi.nlm.nih.gov/pubmed/33115279 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1080/14756366.2020.1838499 |
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