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High-Throughput Docking Using Quantum Mechanical Scoring

Today high-throughput docking is one of the most commonly used computational tools in drug lead discovery. While there has been an impressive methodological improvement in docking accuracy, docking scoring still remains an open challenge. Most docking programs are rooted in classical molecular mecha...

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Vydáno v:Front Chem
Hlavní autoři: Cavasotto, Claudio N., Aucar, M. Gabriela
Médium: Artigo
Jazyk:Inglês
Vydáno: Frontiers Media S.A. 2020
Témata:
On-line přístup:https://ncbi.nlm.nih.gov/pmc/articles/PMC7186494/
https://ncbi.nlm.nih.gov/pubmed/32373579
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.3389/fchem.2020.00246
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