作者
Dmitry V Zankov, Timur I Madzhidov, Assima Rakhimbekova, Timur R Gimadiev, Ramil I Nugmanov, Marina A Kazymova, Igor I Baskin, Alexandre Varnek
发表日期
2019/10/22
期刊
Journal of Chemical Information and Modeling
卷号
59
期号
11
页码范围
4569-4576
出版商
American Chemical Society
简介
Here, we describe a concept of conjugated models for several properties (activities) linked by a strict mathematical relationship. This relationship can be directly integrated analytically into the ridge regression (RR) algorithm or accounted for in a special case of “twin” neural networks (NN). Developed approaches were applied to the modeling of the logarithm of the prototropic tautomeric constant (logKT) which can be expressed as the difference between the acidity constants (pKa) of two related tautomers. Both conjugated and individual RR and NN models for logKT and pKa were developed. The modeling set included 639 tautomeric constants and 2371 acidity constants of organic molecules in various solvents. A descriptor vector for each reaction resulted from the concatenation of structural descriptors and some parameters for reaction conditions. For the former, atom-centered substructural fragments describing …
引用总数
20202021202220232311