Journal of computer-aided molecular design
Mar 9, 2017
The aim of computational molecular design is the identification of promising hypothetical molecules with a predefined set of desired properties. We address the issue of accelerating the material discovery with state-of-the-art machine learning techni...
AIM: Computational chemogenomics models the compound-protein interaction space, typically for drug discovery, where existing methods predominantly either incorporate increasing numbers of bioactivity samples or focus on specific subfamilies of protei...
Mechanistic modeling has been repeatedly successfully applied in process development and control of protein chromatography. For each combination of adsorbate and adsorbent, the mechanistic models have to be calibrated. Some of the model parameters, s...
Protein-protein docking protocols aim to predict the structures of protein-protein complexes based on the structure of individual partners. Docking protocols usually include several steps of sampling, clustering, refinement and re-scoring. The scorin...
Flavonoids exhibit a high affinity for the purified cytosolic NBD (C-terminal nucleotide-binding domain) of P-glycoprotein (P-gp). To explore the affinity of flavonoids for P-gp, quantitative structure-activity relationship (QSAR) models were develop...
Two sensitive, selective, and precise stability-indicating methods have been developed for the simultaneous determination of the active pharmaceutical ingredients cyclopentolate hydrochloride (CLO) and phenylephrine hydrochloride (PHE) in their pure ...
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...