Quantitative structure–activity relationship models (QSAR models) are regression or classification models used in the chemical and biological sciences...

mathematical relationships between the chemical structure and the biological activity, known as quantitative structure–activity relationships (QSAR). A related...

calculation of quantitative structure–activity relationship and quantitative structure property relationship values, used to predict the activity of compounds...

is one example of an implementation of this method. Quantitative-Structure Activity Relationship (QSAR) models consist of predictive models based on information...

attached to planar aromatic structures. Heterocyclic nitrogen atom is an important factor for NSAIs structure-activity relationship as it interacts with heme...

proposal).[citation needed] Example: Development of quantitative structure-activity relationship (QSARs) for biodegradation, for instance, biochemical...

to the second carbon atom in a pentane chain. Using a quantitative structure-activity relationship (QSAR) prediction model, 2-Methylpentane has a research...

Maskell PD, Haegeman C, Haider S (May 2018). "The use of a quantitative structure-activity relationship (QSAR) model to predict GABA-A receptor binding of newly...

Chemical structure Lipinski's rule of five, describing molecular properties of drugs Molecular property Physical property QSAR, quantitative structure-activity...

cheminformatics, quantitative structure–activity relationships, and combinatorial chemistry. It was established in 1981 as Quantitative Structure-Activity Relationships...

best known as the father of the concept of quantitative structure-activity relationship (QSAR), the quantitative correlation of the physicochemical properties...

Spadoni G, et al. (April 2003). "Three-dimensional quantitative structure-activity relationship studies on selected MT1 and MT2 melatonin receptor ligands:...

basicity Chemistry portal Chemical structure Material properties Biological activity Quantitative structure–activity relationship (QSAR) Lipinski's Rule of Five...

field analysis (CoMFA) to establish three-dimensional quantitative structure-activity relationship (3D QSAR), while searching for novel active pharmacophores...

which became the first blockbuster drug. The use of quantitative structure-activity relationships (QSAR) led to the development of other agents – starting...

Psychonauts' Benzodiazepines; Quantitative Structure-Activity Relationship (QSAR) Analysis and Docking Prediction of Their Biological Activity". Pharmaceuticals....

equation Marcus equation Bell–Evans–Polanyi principle Quantitative structure–activity relationship IUPAC, Compendium of Chemical Terminology, 2nd ed. (the...

Sterimol parameters found extensive application in quantitative structure-activity relationship (QSAR) studies for drug discovery. Introduction of Sterimol...

existing drugs, their biological properties, and their quantitative structure-activity relationships (QSAR). Medicinal chemistry is a highly interdisciplinary...

Psychonauts' Benzodiazepines; Quantitative Structure-Activity Relationship (QSAR) Analysis and Docking Prediction of Their Biological Activity". Pharmaceuticals....

elucidating the quantitative structure–activity relationship of the scaffold. Upjohn looked for the key moieties which gave the greatest activity and posted...

activity Chemical property Chemical structure Lipinski's rule of five, describing molecular properties of drugs Physical property QSAR, quantitative structure-activity...

His primary fields of research are cheminformatics and quantitative structure-activity relationship (QSAR) modeling in the context of drug discovery. As...

nanostructures modeling Quantum chemistry computer programs Quantitative structure-activity relationship XMD, a classical molecular dynamics software molecular...

Gruszecka-Kowalik E, Bu W, Liu Z, et al. (October 2010). "Quantitative structure-activity relationship studies of threo-methylphenidate analogs". Bioorganic...

analytics Educational data mining National Security Agency Quantitative structure–activity relationship Surveillance / Mass surveillance (e.g., Stellar Wind)...

method, Joback method, Benson group increment theory, quantitative structure–activity relationship Some journals that deal with physical chemistry include...

allow the testing of analogous compounds to determine a quantitative structure-activity relationship (QSAR). Analogs can be quickly selected from an internal...

molecule overlaying 7-hydroxymitragynine's opioid QSAR (Quantitative structure-activity relationship) Chemical Abstracts Service: Columbus, OH, 2004; RN 174418-82-7...

relationship (LFER) used in physical organic chemistry in the study of reaction mechanisms and in the development of quantitative structure–activity relationships...