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...
MOTIVATION: One of the most successful methods for predicting the properties of chemical compounds is the quantitative structure-activity relationship (QSAR) methods. The prediction accuracy of QSAR models has recently been greatly improved by employ...
Chemical similarity searching is a basic research tool that can be used to find small molecules which are similar in shape to known active molecules. Despite its popularity, the retrieval of local molecular features that are critical to functional ac...
A hybrid of artificial intelligence simple and low computational cost QSAR was used. Approximately 90 pyridinylimidazole-based drug candidates with a range of potencies against p38R MAP kinase were investigated. To obtain more flexibility and effecti...
SAR and QSAR in environmental research
May 1, 2019
The application of machine learning methods to the construction of quantitative structure-activity relationship models is a complex computational problem in which dimensionality reduction of the representation of the molecular structure plays a funda...