Summary: Quantitative structure-activity relationships
were constructed for 107 inhibitors of HIV-1 reverse transcriptase that are derivatives of 1-[(2-hydroxyethoxy)methyl]-6-(phenylthio)thymine (HEPT).
This first volume, on drug design and action, covers basic concepts in pharmaceutical chemistry, drug nomenclature, the search for prototypes, optimizing prototypes, biological targets and receptors for drugs, quantitative drug design: parameters and quantitative structure-activity relationships
, metabolic processes in drugs: other methodologies available for the discovery of new drugs, and synthetic drug strategies.
Dearden, "The history and development of quantitative structure-activity relationships
(QSARs)," International Journal of Quantitative Structure-Property Relationships, vol.
Tropsha, "Use of cell viability assay date improves the prediction accuracy of conventional quantitative structure-activity relationships
models of animal carcinogenicity," Environmental Health Perspectives, vol.
In order to increase the probability of a good characterization of the studied compounds, neural network (ANN) has been used to generate the predictive models of quantitative structure-activity relationships
(QSAR) between a set of molecular descriptors obtained from MLR and the activity observed experimentally.
Project name : OECD Quantitative Structure-Activity Relationships
[6.] Quantitative structure-activity relationships
for joint toxicity of substituted phenols and anilines to Scenedesmus obliquus / C.
He is considered among the top scientists world-wide in the area of quantitative structure-activity relationships
(QSAR) of medicinal agents, an important theoretical field that forms the basis for creating new organic compounds as potential therapeutic agents and provides for a rational approach to drug design.
Given the large number of compounds that may bind to the receptors, there is increasing interest in developing computational methods (in silico) to predict affinity of compounds with the receptors, including quantitative structure-activity relationships
(QSARs) (Du et al.
The system uses QSAR (quantitative structure-activity relationships
) by reading or computing 3-D molecular interaction fields.
The Quantitative Structure-Activity Relationships
(QSAR) obtained in this work allowed us to quantify the importance of molecular size as measured by solvent-accessible surface area in local anesthetic activity.
Quantitative Structure-Activity Relationships
in Drug Design, Predictive Toxicology, and Risk Assessment