QSPR Studies on Aqueous Solubilities of Drug-Like Compounds

International Journal of Molecular Sciences

Pablo R. Duchowicz¹ 

关键词: QSPR theory;    aqueous solubility;    ADME/Tox properties;    Lipinski rules;    molecular descriptors;    replacement method;    group contribution methods;    high throughput screening techniques;   

DOI  :  10.3390/ijms10062558

来源: mdpi

【 摘 要 】

A rapidly growing area of modern pharmaceutical research is the prediction of aqueous solubility of drug-sized compounds from their molecular structures. There exist many different reasons for considering this physico-chemical property as a key parameter: the design of novel entities with adequate aqueous solubility brings many advantages to preclinical and clinical research and development, allowing improvement of the Absorption, Distribution, Metabolization, and Elimination/Toxicity profile and “screenability” of drug candidates in High Throughput Screening techniques. This work compiles recent QSPR linear models established by our research group devoted to the quantification of aqueous solubilities and their comparison to previous research on the topic.

【 授权许可】

CC BY   
© 2009 by the authors; licensee Molecular Diversity Preservation International, Basel, Switzerland.