Combined Free-Energy Calculation and Machine Learning Methods for Understanding Ligand Unbinding Kinetics

[Image: see text] The determination of drug residence times, which define the time an inhibitor is in complex with its target, is a fundamental part of the drug discovery process. Synthesis and experimental measurements of kinetic rate constants are, however, expensive and time consuming. In this wo...

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Detalles Bibliográficos
Autores principales: Badaoui, Magd, Buigues, Pedro J., Berta, Dénes, Mandana, Gaurav M., Gu, Hankang, Földes, Tamás, Dickson, Callum J., Hornak, Viktor, Kato, Mitsunori, Molteni, Carla, Parsons, Simon, Rosta, Edina
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9097281/
https://www.ncbi.nlm.nih.gov/pubmed/35195418
http://dx.doi.org/10.1021/acs.jctc.1c00924

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9097281/
https://www.ncbi.nlm.nih.gov/pubmed/35195418
http://dx.doi.org/10.1021/acs.jctc.1c00924

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