Based on the solubility of 25 nitrogen-heterocyclic compounds (NHCs) measured by saturation shake-flask method, artificial neural network (ANN) was employed to the study of the quantitative relationship between the structure and pH-dependent solubili...
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...
Journal of chemical information and modeling
Mar 16, 2015
Variable selection is of crucial significance in QSAR modeling since it increases the model predictive ability and reduces noise. The selection of the right variables is far more complicated than the development of predictive models. In this study, e...
Journal of chemical information and modeling
Feb 17, 2015
Neural networks were widely used for quantitative structure-activity relationships (QSAR) in the 1990s. Because of various practical issues (e.g., slow on large problems, difficult to train, prone to overfitting, etc.), they were superseded by more r...
Journal of chemical information and modeling
Feb 3, 2015
A generic chemical transformation may often be achieved under various synthetic conditions. However, for any specific reagents, only one or a few among the reported synthetic protocols may be successful. For example, Michael β-addition reactions may ...
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...
We aim at predicting the effect of structure and isotopic substitutions on the equilibrium vapour pressure isotope effect of various organic compounds (alcohols, acids, alkanes, alkenes and aromatics) at intermediate temperatures. We attempt to explo...
Regulatory toxicology and pharmacology : RTP
Dec 26, 2014
(Quantitative) structure activity relationship [(Q)SAR] modeling is the primary tool used to evaluate the mutagenic potential associated with drug impurities. General recommendations regarding the use of (Q)SAR in regulatory decision making have rece...
Regulatory toxicology and pharmacology : RTP
Dec 12, 2014
This is part II of an in silico investigation of chemical-induced eye injury that was conducted at FDA's CFSAN. Serious eye damage caused by chemical (eye corrosion) is assessed using the rabbit Draize test, and this endpoint is an essential part of ...
Regulatory toxicology and pharmacology : RTP
Dec 8, 2014
Evaluation of potential chemical-induced eye injury through irritation and corrosion is required to ensure occupational and consumer safety for industrial, household and cosmetic ingredient chemicals. The historical method for evaluating eye irritant...
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