QSPR studies on aqueous solubilities of drug-like compounds

Abstract:

A rapidly growing area of modern pharmaceutical research is the pbkp_rediction 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. © 2009 by the authors; licensee Molecular Diversity Preservation International.

Año de publicación:

2009

Keywords:

• Group contribution methods
• Aqueous solubility
• Lipinski rules
• High throughput screening techniques
• QSPR Theory
• Replacement method
• ADME/Tox properties
• Molecular descriptors

Fuente:

scopus