Machine Learning Analysis of τRAMD Trajectories to Decipher Molecular Determinants of Drug-Target Residence Times

Drug-target residence times can impact drug efficacy and safety, and are therefore increasingly being considered during lead optimization. For this purpose, computational methods to predict residence times, τ, for drug-like compounds and to derive structure-kinetic relationships are desirable. A cha...

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Detalles Bibliográficos
Autores principales: Kokh, Daria B., Kaufmann, Tom, Kister, Bastian, Wade, Rebecca C.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Frontiers Media S.A. 2019
Materias:
Molecular Biosciences
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6543870/
https://www.ncbi.nlm.nih.gov/pubmed/31179286
http://dx.doi.org/10.3389/fmolb.2019.00036

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC6543870/
https://www.ncbi.nlm.nih.gov/pubmed/31179286
http://dx.doi.org/10.3389/fmolb.2019.00036

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