Related Experiment Video
Updated: Jul 5, 2026

Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
QSAR studies using the parashift system
D J Livingstone1, T Clark, M G Ford
1ChemQuest, Sandown, UK. Davel@chemquest.uk.com
Abstract:
A novel way of describing molecules in terms of their surfaces and local properties at the surfaces is described. The use of these surfaces and properties to explain chemical reactivity and model simple molecular properties has already been demonstrated. This study reports an examination of the use of these descriptions of molecules to model a simple chemical interaction (complex formation) and a diverse set of mutagens. Both of these systems have been modelled successfully and the results are discussed.
Related Concept Videos
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...
2D NMR: Heteronuclear Single-Quantum Correlation Spectroscopy (HSQC)
Singularity Functions for Shear
Quantitative Aspects of Drug-Receptor Interaction
Thermal Sigmatropic Reactions: Overview
Sigmatropic shifts are classified based on an order term [i, j ], where i and j indicate the number of atoms across which each end of the σ bond migrates. Below are examples of a [3,3] sigmatropic shift in 1,5-hexadiene, referred to as...
