Methods in molecular biology (Clifton, N.J.)
Jan 1, 2018
Various methods of machine learning, supervised and unsupervised, linear and nonlinear, classification and regression, in combination with various types of molecular descriptors, both "handcrafted" and "data-driven," are considered in the context of ...
Yakugaku zasshi : Journal of the Pharmaceutical Society of Japan
Jan 1, 2018
　Toxicity prediction based on stem cells and tissue derived from stem cells plays a very important role in the fields of biomedicine and pharmacology. Here we report on qRT-PCR data obtained by exposing 20 compounds to human embryonic stem (ES) cells...
Methods in molecular biology (Clifton, N.J.)
Jan 1, 2018
Toxicity is an important reason for the failure of drug research and development (R&D). The traditional experimental testings for chemical toxicity profile are costly and time-consuming. Therefore, it is attractive to develop the effective and accura...
Toxicological sciences : an official journal of the Society of Toxicology
Dec 1, 2017
Pyrrolizidine alkaloids (PAs) are characteristic metabolites of some plant families and form a powerful defense mechanism against herbivores. More than 600 different PAs are known. PAs are ester alkaloids composed of a necine base and a necic acid, w...
SAR and QSAR in environmental research
Oct 1, 2017
The cytochrome P450 (CYP) enzyme superfamily is involved in phase I metabolism which chemically modifies a variety of substrates via oxidative reactions to make them more water-soluble and easier to eliminate. Inhibition of these enzymes leads to und...
SAR and QSAR in environmental research
Oct 1, 2017
Drug repurposing provides a non-laborious and less expensive way for finding new human medicines. Computational assessment of bioactivity profiles shed light on the hidden pharmacological potential of the launched drugs. Currently, several freely ava...
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...