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...

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...

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

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

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...

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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...

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

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

based on structure (quantitative structure–property relationship, QSPR); or biological, predicting biological activity based on molecular structure (quantitative...

Bell–Evans–Polanyi principle Craig plot Free-energy relationship pKa Quantitative structure–activity relationship The opening line in his 1935 publication reads:...