The soil sorption partition coefficient logK is an indispensable parameter that can be used in assessing the environmental risk of organic chemicals. In order to predict soil sorption partition coefficient for different and even unknown compounds in ...
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...
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...
Journal of chemical information and modeling
Jul 21, 2016
Here we address the problem of the assignment of atom types and bond orders in low molecular weight compounds. For this purpose, we have developed a prediction model based on nonlinear Support Vector Machines (SVM), implemented in a KNOwledge-Driven ...
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...
Screening tests are used in forensic science for field testing and directing laboratory analysis of physical evidence. These tests are often binary in that the data produced is interpreted as yes/no or present/absent. The utility of screening assays ...
The performance of a laboratory-scale anaerobic bioreactor was investigated in the present study to determine methane (CH4) content in biogas yield from digestion of organic fraction of municipal solid waste (OFMSW). OFMSW consists of food waste, veg...
Toxicity characterization of chemical emissions in Life Cycle Assessment (LCA) is a complex task which usually proceeds via multimedia (fate, exposure and effect) models attached to models of dose-response relationships to assess the effects on targe...
Henry's Law Constants (HLCs) for several hundred organic compounds in water at 25 °C were predicted by Quantitative Structure Property Relationship (QSPR) models, with the division of organic compounds into specific classes to yield more accurate mod...
Accurate predictions of druggability and bioactivities of compounds are desirable to reduce the high cost and time of drug discovery. After more than five decades of continuing developments, quantitative structure-activity relationship (QSAR) methods...