Cellular physiology and biochemistry : international journal of experimental cellular physiology, biochemistry, and pharmacology
Mar 3, 2021
Although ion channels are crucial in many physiological processes and constitute an important class of drug targets, much is still unclear about their function and possible malfunctions that lead to diseases. In recent years, computational methods ha...
Quantitative Structure-Activity Relationship (QSAR) is a popular approach developed to correlate chemical molecules with their biological activities based on their chemical structures. Machine learning techniques have proved to be promising solutions...
Over the past decade, rapid development in biological and chemical technologies such as high-throughput screening, parallel synthesis, has been significantly increased the amount of data, which requires the creation and the integration of new analyti...
SUMMARY: Although many quantitative structure-activity relationship (QSAR) models are trained and evaluated for their predictive merits, understanding what models have been learning is of critical importance. However, the interpretation and visualiza...
Advances in experimental medicine and biology
Jan 1, 2020
Computer-aided drug design (CADD) is the framework in which the huge amount of data accumulated by high-throughput experimental methods used in drug design is quantitatively studied. Its objectives include pattern recognition, biomarker identificatio...
Yakugaku zasshi : Journal of the Pharmaceutical Society of Japan
Jan 1, 2020
Toxicity testing is critical for new drug and chemical development process. A clinical study, experimental animal models, and in vitro study are performed to evaluate the safety of a new drug. The limitations of these methods include extensive time f...
BACKGROUND: Since their introduction in the virtual screening field, Receiver Operating Characteristic (ROC) curve-derived metrics have been widely used for benchmarking of computational methods and algorithms intended for virtual screening applicati...
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