Solubility prediction in the bRo5 chemical space: where are we right now?

被引：9

作者：

Ermondi, Giuseppe ^{[1
]}

Poongavanam, Vasanthanathan ^{[2
]}

Vallaro, Maura ^{[1
]}

Kihlberg, Jan ^{[2
]}

Caron, Giulia ^{[1
]}

机构：

[1] Univ Torino, Dept Mol Biotechnol & Hlth Sci, Quarello 15, I-10135 Turin, Italy

[2] Uppsala Univ, Dept Chem BMC, SE-75123 Uppsala, Sweden

来源：

ADMET AND DMPK | 2020年 / 8卷 / 03期

关键词：

Chameleonicity; flexibility; ionization; lipophilicity; polarity; CELL-PERMEABILITY; DRUG DISCOVERY; RULE;

D O I：

10.5599/admet.834

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

Modelling the solubility of compounds in the "beyond Rule of 5" (bRo5) chemical space is in its infancy and to date only a few studies have been reported in the literature. Based on our own results, and those already published, we conclude that consideration of conformational flexibility and chameleon like behaviour is important, but quantitative models that account for these properties remain to be developed. Inclusion of 3D information appears to be somewhat less important than for cell permeability and extremely challenging due to the difficulties of accurate conformational sampling in the bRo5 space. Currently, methods for modelling of solubility will have to be tailored to the set of investigated compounds.

引用

页码：207 / +

页数：11

共 46 条

[1] Steering New Drug Discovery Campaigns: Permeability, Solubility, and Physicochemical Properties in the bRo5 Chemical Space
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