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...

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...

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...

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

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

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

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

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

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

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...

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

machine learning, the applicability domain (AD) of a quantitative structure-activity relationship (QSAR) model defines the boundaries within which the...

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

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

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

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

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

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...

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

Sakloth F, Barnier ML, Glennon RA, et al. (May 2015). "Quantitative structure-activity relationship analysis of the pharmacology of para-substituted methcathinone...

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

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