Improved 3D-QSAR prediction by multiple-conformational alignment: A case study on PTP1B inhibitors
Sign Up to like & getrecommendations! Published in 2019 at "Computational biology and chemistry"
DOI: 10.1016/j.compbiolchem.2019.107134
Abstract: Three-dimension quantitative structure activity relationship (3D-QSAR) was one of the major statistical techniques to investigate the correlation of biological activity with structural properties of candidate molecules, and the accuracy of statistic greatly depended on molecular… read more here.
Keywords: alignment; multiple conformational; prediction multiple; qsar prediction ... See more keywords
Hydromorphone impurity 2,2-bishydromorphone does not exert mutagenic and clastogenic properties via in silico QSAR prediction and in vitro Ames and micronucleus test.
Sign Up to like & getrecommendations! Published in 2022 at "Drug and chemical toxicology"
DOI: 10.1080/01480545.2022.2076866
Abstract: The opioid agonist hydromorphone is indicated for the management of severe acute and chronic pain given that alternate treatments are insufficient. While the genotoxicity profile of hydromorphone is well investigated, little is known about the… read more here.
Keywords: vitro; silico; bishydromorphone; micronucleus test ... See more keywords
A Deep Learning-Based Chemical System for QSAR Prediction
Sign Up to like & getrecommendations! Published in 2020 at "IEEE Journal of Biomedical and Health Informatics"
DOI: 10.1109/jbhi.2020.2977009
Abstract: Research on quantitative structure-activity relationships (QSAR) provides an effective approach to determine new hits and promising lead compounds during drug discovery. In the past decades, various works have gained good performance for QSAR with the… read more here.
Keywords: chemical; learning based; qsar prediction; model ... See more keywords
Comprehensive ensemble in QSAR prediction for drug discovery
Sign Up to like & getrecommendations! Published in 2019 at "BMC Bioinformatics"
DOI: 10.1186/s12859-019-3135-4
Abstract: BackgroundQuantitative structure-activity relationship (QSAR) is a computational modeling method for revealing relationships between structural properties of chemical compounds and biological activities. QSAR modeling is essential for drug discovery, but it has many constraints. Ensemble-based machine… read more here.
Keywords: drug discovery; comprehensive ensemble; qsar prediction; method ... See more keywords