SAR and QSAR in environmental research
Sep 1, 2017
The phenols are structurally heterogeneous pollutants and they present a variety of modes of toxic action (MOA), including polar narcotics, weak acid respiratory uncouplers, pro-electrophiles, and soft electrophiles. Because it is often difficult to ...
BACKGROUND: Current computational neuroanatomy focuses on morphological measurements of the brain using standard magnetic resonance imaging (MRI) techniques. In comparison quantitative MRI (qMRI) typically provides a better tissue contrast and also g...
Toxicity evaluation is an extremely important process during drug development. It is usually initiated by experiments on animals, which is time-consuming and costly. To speed up such a process, a quantitative structure-activity relationship (QSAR) st...
Environmental science. Processes & impacts
Mar 22, 2017
According to the European REACH Directive, the acute toxicity towards Daphnia magna should be assessed for any industrial chemical with a market volume of more than 1 t/a. Therefore, it is highly recommended to determine the toxicity at a certain con...
Combinatorial chemistry & high throughput screening
Jan 1, 2017
OBJECTIVE: Support Vector Regression (SVR) has become increasingly popular in cheminformatics modeling. As a result, SVR-based machine learning algorithms, including Fuzzy-SVR and Least Square-SVR (LS-SVR) have been developed and applied in various r...
N-Myristoyltransferase (NMT) catalyzes the transfer of myristate to the amino-terminal glycine of a subset of proteins, a co-translational modification involved in trafficking substrate proteins to membrane locations, stabilization and protein-protei...
SAR and QSAR in environmental research
Sep 1, 2016
The efflux pumps P-glycoprotein (P-gp) in humans and NorA in Staphylococcus aureus are of great interest for medicinal chemists because of their important roles in multidrug resistance (MDR). The high polyspecificity as well as the unavailability of ...
In this work we report the first attempt to study the effect of activity cliffs over the generalization ability of machine learning (ML) based QSAR classifiers, using as study case a previously reported diverse and noisy dataset focused on drug induc...
BACKGROUND: Quantitative Structure-Activity Relationships (QSAR) is a well-established branch of computational chemistry. The presence of QSAR papers is decreasing for the last few years.
Use of laboratory animals for systemic toxicity testing is subject to strong ethical and regulatory constraints, but few alternatives are yet available. One possible approach to predict systemic toxicity of chemicals in the absence of experimental da...
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