Navo Claudio D, Jiménez-Osés Gonzalo
CIC bioGUNE, Basque Research and Technology Alliance (BRTA), Bizkaia Technology Park, Building 800, Derio 48160, Spain.
Ikerbasque, Basque Foundation for Science, 48013 Bilbao, Spain.
ACS Med Chem Lett. 2021 Sep 10;12(11):1624-1628. doi: 10.1021/acsmedchemlett.1c00435. eCollection 2021 Nov 11.
Accurately determining the acid dissociation constants ( or their logarithmic form, p ) of small molecules and large biomolecules has proven to be pivotal for the study different biological processes and developing new drugs. This Viewpoint summarizes some of the most common methodologies and recent advances described for p prediction using computational techniques when experimental values are not easily accessible such as in proteins and/or for the screening of large libraries of new compounds.
准确测定小分子和大型生物分子的酸解离常数(或其对数形式,pKa)已被证明对于研究不同的生物过程和开发新药至关重要。本观点总结了一些最常用的方法以及近期在实验值不易获得时(如蛋白质中)使用计算技术预测pKa的进展,以及用于筛选新化合物大型文库的进展。