SAR and QSAR in environmental research
Jan 25, 2017
Accurate and robust classification models for describing and predicting the activity of 330 chemicals that are sphingosine kinase 1 (SphK1) and/or sphingosine kinase 2 (SphK2) inhibitors were derived. The classification models developed in this work ...
SAR and QSAR in environmental research
Sep 23, 2016
In the present work, enhanced replacement method (ERM) and support vector machine (SVM) were used for quantitative structure-property relationship (QSPR) studies of polarity parameter (p) of various organic compounds in methanol in reversed phase liq...
SAR and QSAR in environmental research
Jun 22, 2016
The understanding of the mechanisms and interactions that occur when nanomaterials enter biological systems is important to improve their future use. The adsorption of proteins from biological fluids in a physiological environment to form a corona on...
SAR and QSAR in environmental research
Jun 20, 2016
Large worldwide use of chemicals has caused great concern about their possible adverse effects on human health, flora and fauna. Increased production of new chemicals has also increased demand for their risk assessment. Traditionally, results from an...
SAR and QSAR in environmental research
Sep 21, 2015
Biomolecular simulations aim to simulate structure, dynamics, interactions, and energetics of complex biomolecular systems. With the recent advances in hardware, it is now possible to use more complex and accurate models, but also reach time scales t...
SAR and QSAR in environmental research
May 13, 2015
This report describes development of an in silico, expert rule-based method for the classification of chemicals into irritants or non-irritants to eye, as defined by the Draize test. This method was developed to screen data-poor cosmetic ingredient c...
SAR and QSAR in environmental research
Jan 14, 2015
P-glycoprotein (P-gp) is an ATP binding cassette (ABC) transporter that helps to protect several certain human organs from xenobiotic exposure. This efflux pump is also responsible for multi-drug resistance (MDR), an issue of the chemotherapy approac...
SAR and QSAR in environmental research
Jan 1, 2022
We have considered a series of 235 compounds technically classified as solvents. Chemically, they belong to different classes. Their potential developmental toxicity was evaluated using two models available on platform VEGA HUB; model CAESAR and the ...
SAR and QSAR in environmental research
Sep 1, 2021
The acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) inhibitors play a key role in treating Alzheimer's disease. This study proposes an approach that integrates a modified binary particle swarm optimization (PSO) with a machine learning ...
SAR and QSAR in environmental research
May 1, 2019
The application of machine learning methods to the construction of quantitative structure-activity relationship models is a complex computational problem in which dimensionality reduction of the representation of the molecular structure plays a funda...