pK(a) measurements for the SAMPL6 prediction challenge for a set of kinase inhibitor-like fragments

Determining the net charge and protonation states populated by a small molecule in an environment of interest or the cost of altering those protonation states upon transferto another environment is a prerequisite for predicting its physicochemical and pharmaceutical properties. The environment of in...

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Publicado en:J Comput Aided Mol Des
Main Authors: Işık, Mehtap, Levorse, Dorothy, Rustenburg, Ariën S., Ndukwe, Ikenna E., Wang, Heather, Wang, Xiao, Reibarkh, Mikhail, Martin, Gary E., Makarov, Alexey A., Mobley, David L., Rhodes, Timothy, Chodera, John D.
Formato: Artigo
Idioma:Inglês
Publicado: 2018
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Article
Acceso en liña:https://ncbi.nlm.nih.gov/pmc/articles/PMC6367941/
https://ncbi.nlm.nih.gov/pubmed/30406372
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1007/s10822-018-0168-0
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