Related Experiment Video
Updated: Aug 9, 2026

In Silico Modeling Method for Computational Aquatic Toxicology of Endocrine Disruptors: A Software-Based Approach Using QSAR Toolbox
Published on: August 28, 2019
Rational estimation of the QSAR (quantitative structure-activity relationships) descriptors sigmaS0, and their
Abstract:
Rational estimation of the descriptor sigmaSo, representing the dispersion and repulsion energies in the van der Waals interaction for both aliphatic and aromatic moieties, enabled us to present the descriptors of several important medicinals now available. In this work, the fundamental rule for the estimation of the descriptor for a substrate having a variety of binding modes and the correction value deltaSo necessary for aliphatic heterocycle formation are confirmed, and the descriptors for several important moieties are established according to the concept of quantitative structure-activity relationship analogy. Furthermore, several kinds of herbicides, antiinflammatory agents, hypocholesterolemics, analgesics, sympathetic stimulants, and antipsychotics are concerned in this work.
More Related Videos
10:29Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
07:45Technical Approach for Structural Analysis of an Unknown Compound in Huoxiang Zhengqi Oral Liquid based on Linear Ion Trap Mass Spectrometry
Published on: April 3, 2026
Related Concept Videos
Quantitative Aspects of Drug-Receptor Interaction
Structure-Activity Relationships and Drug Design
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence its...