Related Experiment Video
Updated: Jul 23, 2026

Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source
Published on: May 29, 2021
Decision support systems for chemical structure representation, reaction modeling, and spectra simulation
J Gasteiger1, S Bauerschmidt, U Burkard
1Computer-Chemie-Centrum and Institute of Organic Chemistry, University of Erlangen-Nuremberg, Erlangen, Germany.
Abstract:
The choice of an appropriate structure coding scheme is the secret to success in QSAR studies. Depending on the problem at hand, 2D or 3D descriptors have to be chosen; the consideration of electronic effects might be crucial, conformational flexibility has to be of special concern. Artificial neural networks, both with unsupervised and with supervised learning schemes, are powerful tools for establishing relationships between structure and physical, chemical, or biological properties. The EROS system for the simulation of chemical reactions is briefly presented and its application to the degradation of s-triazine herbicides is shown. It is further shown how the simulation of chemical reactions can be combined with the simulation of infrared spectra for the efficient identification of the structure of degradation products.
More Related Videos
Related Concept Videos
Molecular Models
VSEPR Theory
UV–Vis Spectroscopy of Conjugated Systems
One of the factors influencing λmax is the extent of conjugation in the...
Mass Spectrum: Interpretation
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...

