Using fragmental descriptors and artificial neural networks, a predictive model of the relationship between the structure of organic compounds and their blood-brain barrier permeability was constructed and the structural factors affecting the readine...
Enabling the paradigm of quality by design requires the ability to quantitatively correlate material properties and process variables to measureable product performance attributes. Conventional, quality-by-test methods for determining tablet breaking...
The backpropagation (BP) artificial neural network (ANN) is a renowned and extensively functional mathematical tool used for time-series predictions and approximations; which also define results for non-linear functions. ANNs are vital tools in the p...
Journal of environmental sciences (China)
Jul 5, 2016
Organic matters (OMs) and their oxidization products often influence the fate and transport of heavy metals in the subsurface aqueous systems through interaction with the mineral surfaces. This study investigates the ethanol (EtOH)-mediated As(III) a...
BACKGROUND: In the context of drug discovery, drug target interactions (DTIs) can be predicted based on observed topological features of a semantic network across the chemical and biological space. In a semantic network, the types of the nodes and li...
Ecotoxicology and environmental safety
Mar 9, 2016
The half-life (t1/2) of 58 herbicides were modeled by quantitative structure-property relationship (QSPR) based molecular structure descriptors. After calculation and the screening of a large number of molecular descriptors, the most relevant those o...
IEEE/ACM transactions on computational biology and bioinformatics
Feb 11, 2016
Transmembrane β-barrels (TMBs) are one important class of membrane proteins that play crucial functions in the cell. Membrane proteins are difficult wet-lab targets of structural biology, which call for accurate computational prediction approaches. H...
Journal of pharmaceutical and biomedical analysis
Jan 27, 2016
Peptides' retention time prediction is gaining increasing popularity in liquid chromatography-tandem mass spectrometry (LC-MS/MS)-based proteomics. This is a promising approach for improving successful proteome mapping, useful both in identification ...
Rate constants for reactions of chemical compounds with hydroxyl radical are a key quantity used in evaluating the global warming potential of a substance. Experimental determination of these rate constants is essential, but it can also be difficult ...
IEEE/ACM transactions on computational biology and bioinformatics
Dec 3, 2015
BACKGROUND: Proteins have the fundamental ability to selectively bind to other molecules and perform specific functions through such interactions, such as protein-ligand binding. Accurate prediction of protein residues that physically bind to ligands...
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