Abstract
The quantitative structure-activity relationship (QSAR) of a set of 29 agonists for tyramine (TA) receptor responsible for the inhibition of sex-pheromone production in Plodia interpunctella, was analyzed using comparative receptor surface analysis (CoRSA). Using the common steric and electrostatic features of the most active members of a series of compounds, CoRSA generated a virtual receptor model, represented as points on a surface complementary to the van der Waals or Wyvill steric surface of the aligned compounds. Three-dimensional energetics descriptors were calculated from receptor surface model (RSM) / ligand interaction and these three-dimensional descriptors were used in genetic partial least squares data analysis to generate a QSAR model, giving a 3D QSAR with r2=0.969 for calibration and CV- r2=0.635 for the leave-oneout cross validation.
Keywords: hts, high throughput screening, micro-arrayed compound screening, hdac
Call for Papers in Thematic Issues
Artificial Intelligence Methods for Biomedical, Biochemical and Bioinformatics Problems
Recently, a large number of technologies based on artificial intelligence have been developed and applied to solve a diverse range of problems in the areas of biomedical, biochemical and bioinformatics problems. By utilizing powerful computing resources and massive amounts of data, methods based on artificial intelligence can significantly improve the ...read more
Eco-friendly Agents for Biological Control of Pathogenic Diseases
The discovery of an alternative biological approach to disease management includes work on medicinal products derived from natural sources as a starting point for the development of eco-friendly agents for these diseases and the injuries they cause, as well as reducing human contact with hazardous chemicals and their residues. We ...read more
Emerging trends in diseases mechanisms, noble drug targets and therapeutic strategies: focus on immunological and inflammatory disorders
Recently infectious and inflammatory diseases have been a key concern worldwide due to tremendous morbidity and mortality world Wide. Recent, nCOVID-9 pandemic is a good example for the emerging infectious disease outbreak. The world is facing many emerging and re-emerging diseases out breaks at present however, there is huge lack ...read more
Exploring Spectral Graph Theory in Combinatorial Chemistry
Scope of the Thematic Issue: Combinatorial chemistry involves the synthesis and analysis of a large number of diverse compounds simultaneously. Traditional methods rely on brute force experimentation, which can be time-consuming and resource-intensive. Spectral Graph Theory, a branch of mathematics dealing with the properties of graphs in relation to the ...read more
Related Journals
Anti-Cancer Agents in Medicinal Chemistry
Anti-Inflammatory & Anti-Allergy Agents in Medicinal Chemistry
Current Analytical Chemistry
Current Computer-Aided Drug Design
Current Bioactive Compounds
Current Cancer Drug Targets
Current Cancer Therapy Reviews
Current Diabetes Reviews
Current Drug Safety
Current Drug Targets
Related Books
Drug Addiction Mechanisms in the Brain
Botanicals and Natural Bioactives: Prevention and Treatment of Diseases
Software and Programming Tools in Pharmaceutical Research
Objective Pharmaceutics: A Comprehensive Compilation of Questions and Answers for Pharmaceutics Exam Prep
Biosurfactants: A Boon to Healthcare, Agriculture & Environmental Sustainability
Medicinal Chemistry of Drugs Affecting Cardiovascular and Endocrine Systems
Frontiers in Computational Chemistry
Advances in Dye Degradation
Biological and Medical Significance of Chemical Elements
Frontiers In Medicinal Chemistry
5