Journal
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
Volume 10, Issue 6, Pages 2558-2577Publisher
MDPI
DOI: 10.3390/ijms10062558
Keywords
QSPR theory; aqueous solubility; ADME/Tox properties; Lipinski rules; molecular descriptors; replacement method; group contribution methods; high throughput screening techniques
Funding
- National Council of Scientific and Technological Research (CONICET)
- La Plata National University of Argentina
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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.
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