Search Results - "DEARDEN, John C"

Whither QSAR? by Dearden, John C

“…A good example is the correlation of the anti-inflammatory potency of a series of ringsubstituted aspirin derivatives in the rat:1 (ProQuest: ... denotes…”
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Aqueous Drug Solubility: What Do We Measure, Calculate and QSPR Predict? by Raevsky, Oleg A, Grigorev, Veniamin Y, Polianczyk, Daniel E, Raevskaja, Olga E, Dearden, John C

“…Detailed critical analysis of publications devoted to QSPR of aqueous solubility is presented in the review with discussion of four types of aqueous solubility…”
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Prediction of Human Lethal Doses and Concentrations of MEIC Chemicals from Rodent LD50 Values: An Attempt to Make Some Reparation by Dearden, John C., Hewitt, Mark

“…The prediction of human toxicities from animal toxicity tests is often poor, and is now discouraged and in some cases banned, especially those involving the…”
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Guidelines for developing and using quantitative structure-activity relationships by Walker, John D., Jaworska, Joanna, Comber, Mike H. I., Schultz, T. Wayne, Dearden, John C.

“…Numerous quantitative structure‐activity relationships (QSARs) have been developed to predict properties, fate, and effects of mostly discrete organic…”
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In silico prediction of ADMET properties: how far have we come? by Dearden, John C

“…There have been considerable advances in the last few years in both the quantity and the quality of in silico ADMET property predictions. Most ADMET properties…”
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Quantitative structure-property relationships for prediction of boiling point, vapor pressure, and melting point by Dearden, John C.

“…Boiling point, vapor pressure, and melting point are important physicochemical properties in the modeling of the distribution and fate of chemicals in the…”
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QSPR model of Henry’s law constant for a diverse set of organic chemicals based on genetic algorithm-radial basis function network approach by Modarresi, Hassan, Modarress, Hamid, Dearden, John C.

“…Six quantitative structure–property relationship (QSPR) models for a diverse set of experimental data of Henry’s law constant ( H) of organic chemicals under…”
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In silico Prediction of Aqueous Solubility: a Comparative Study of Local and Global Predictive Models by Raevsky, Oleg A., Polianczyk, Daniel E., Grigorev, Veniamin Yu, Raevskaja, Olga E., Dearden, John C.

“…32 Quantitative Structure‐Property Relationship (QSPR) models were constructed for prediction of aqueous intrinsic solubility of liquid and crystalline…”
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Calculation of Aqueous Solubility of Crystalline Un-Ionized Organic Chemicals and Drugs Based on Structural Similarity and Physicochemical Descriptors by Raevsky, Oleg A, Grigor’ev, Veniamin Yu, Polianczyk, Daniel E, Raevskaja, Olga E, Dearden, John C

“…Solubilities of crystalline organic compounds calculated according to AMP (arithmetic mean property) and LoReP (local one-parameter regression) models based on…”
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Physicochemical property profile for brain permeability: comparative study by different approaches by Raevsky, Oleg A., Grigorev, Veniamin Y., Polianczyk, Daniel E., Sandakov, German I., Solodova, Svetlana L., Yarkov, Alexander V., Bachurin, Sergey O., Dearden, John C.

“…A comparative study of classification models of brain penetration by different approaches was carried out on a training set of 1000 chemicals and drugs, and an…”
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Structure-Based Classification of Antibacterial Activity by Cronin, Mark T. D, Aptula, Aynur O, Dearden, John C, Duffy, Judith C, Netzeva, Tatiana I, Patel, Hiren, Rowe, Philip H, Schultz, T. Wayne, Worth, Andrew P, Voutzoulidis, Konstantinos, Schüürmann, Gerrit

“…The aim of this study was to develop a simple quantitative structure−activity relationship (QSAR) for the classification and prediction of antibacterial…”
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Prediction of physicochemical properties by Dearden, John C

“…Physicochemical properties are key factors in controlling the interactions of xenobiotics with living organisms. Computational approaches to toxicity…”
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QSPR Correlation of Melting Point for Drug Compounds Based on Different Sources of Molecular Descriptors by Modarresi, Hassan, Dearden, John C, Modarress, Hamid

“…Five linear QSPR models for melting points (MP) of drug-like compounds are developed based on three different packages for molecular descriptor generation and…”
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The aquatic toxicity of anionic surfactants to Daphnia magna—A comparative QSAR study of linear alkylbenzene sulphonates and ester sulphonates by Hodges, Geoff, Roberts, David W., Marshall, Stuart J., Dearden, John C.

“…This paper develops quantitative structure activity relationships (QSARs) for the acute aquatic toxicity of the anionic surfactants linear alkylbenzene…”
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Quantitative structure–activity–activity and quantitative structure–activity investigations of human and rodent toxicity by Lessigiarska, Iglika, Worth, Andrew P., Netzeva, Tatiana I., Dearden, John C., Cronin, Mark T.D.

“…Acute toxicity in different biological systems, including humans and rodents in vivo, and human and rodent cell lines in vitro, was investigated. The data were…”
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Quantitative structure-property relationships for predicting henry's law constant from molecular structure by Dearden, John C., Schüürmann, Gerrit

“…Various models are available for the prediction of Henry's law constant (H) or the air‐water partition coefficient (Kaw), its dimensionless counterpart…”
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Quantitative cationic-activity relationships for predicting toxicity of metals by Walker, John D., Enache, Monica, Dearden, John C.

“…Developing and validating quantitative cationic‐activity relationships or (Q)CARs to predict the toxicity metals is challenging because of issues associated…”
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Conference Report: update on ADMET by Dearden, John C

“…The first day of the conference, run by Select Biosciences, comprised a number of absorption, distribution, metabolism and excretion (ADME) training courses:…”
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Defining the toxic mode of action of ester sulphonates using the joint toxicity of mixtures by Hodges, Geoff, Roberts, David W., Marshall, Stuart J., Dearden, John C.

“…Previously we have presented aquatic toxicity data for the class of anionic surfactant ester sulphonates (ES) to Daphnia magna. We now present toxicity data…”
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Design of New Cognition Enhancers:  From Computer Prediction to Synthesis and Biological Evaluation by Geronikaki, Athina A, Dearden, John C, Filimonov, Dmitrii, Galaeva, Irina, Garibova, Taissia L, Gloriozova, Tatiana, Krajneva, Valentina, Lagunin, Alexey, Macaev, Fliur Z, Molodavkin, Guenadij, Poroikov, Vladimir V, Pogrebnoi, Serghei I, Shepeli, Felix, Voronina, Tatiana A, Tsitlakidou, Maria, Vlad, Liudmila

“…To discover new cognition enhancers, a set of virtually designed synthesizable compounds from different chemical series was investigated using two…”
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