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...

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

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...

a set of known active and known inactive compounds. SAR's (structure activity relationship) where data is treated qualitatively and can be used with structural...

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

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

its share in US gas varied between 2 and 8%. Using a quantitative structure-activity relationship (QSAR) prediction model, 2-Methylpentane has a research...

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

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

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

allow for their prediction, e.g. Quantitative structure–activity relationships (QSAR) or linear free energy relationships (LFER) such as the Hammett equation...

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

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

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

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

Physicochemical Parameters for Three-Dimensional Structure-Directed Quantitative Structure–Activity Relationships I. Partition Coefficients as a Measure of Hydrophobicity"...

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

classification algorithm Bioinformatics Cheminformatics Quantitative structure–activity relationship Database marketing Handwriting recognition Information...

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

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

in cheminformatics and quantitative structure–activity relationship (QSAR) modeling to numerically describe molecular structures, aiding in chemical property...

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

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

entities that interact with the target. Alternatively, a quantitative structure-activity relationship (QSAR), in which a correlation between calculated properties...

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

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

toxicology, the quantitative structure-activity relationship (QSAR) approach is a method for predicting toxicity based on the properties and structure of a toxicant...

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...