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

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...

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

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

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

of DOTFM with an LSD-like N,N-diethylamide moiety. A quantitative structure–activity relationship (QSAR) predicted that DOTFM-NDEPA would bind with high...

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

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

equation Marcus equation Bell–Evans–Polanyi principle Quantitative structure–activity relationship IUPAC, Compendium of Chemical Terminology, 5th ed. (the...

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

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

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

derivative of DOI with an LSD-like N,N-diethylamide moiety. A quantitative structure–activity relationship (QSAR) predicted that DOI-NDEPA would bind with high...

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....

in QSAR are a class of molecular descriptors used in quantitative structure–activity relationship (QSAR) modeling (or related approaches such as QSPR and...

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

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

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...

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

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

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

derivative of DOB with an LSD-like N,N-diethylamide moiety. A quantitative structure–activity relationship (QSAR) predicted that DOB-NDEPA would bind with high...

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