eTOX ALLIES: an automated pipeLine for linear interaction energy-based simulations

BACKGROUND: Computational methods to predict binding affinities of small ligands toward relevant biological (off-)targets are helpful in prioritizing the screening and synthesis of new drug candidates, thereby speeding up the drug discovery process. However, use of ligand-based approaches can lead t...

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Dettagli Bibliografici
Pubblicato in:J Cheminform
Autori principali: Capoferri, Luigi, van Dijk, Marc, Rustenburg, Ariën S., Wassenaar, Tsjerk A., Kooi, Derk P., Rifai, Eko A., Vermeulen, Nico P. E., Geerke, Daan P.
Natura: Artigo
Lingua:Inglês
Pubblicazione: Springer International Publishing 2017
Soggetti:
Software
Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC5696310/
https://ncbi.nlm.nih.gov/pubmed/29159598
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1186/s13321-017-0243-x
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