Related Experiment Video
Updated: Nov 23, 2025

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
Published on: April 13, 2022
Chemical graph generators
Mehmet Aziz Yirik1, Christoph Steinbeck1
1Friedrich Schiller Universität Jena, Institute for Inorganic and Analytical Chemistry, Jena, Germany.
Abstract:
Chemical graph generators are software packages to generate computer representations of chemical structures adhering to certain boundary conditions. Their development is a research topic of cheminformatics. Chemical graph generators are used in areas such as virtual library generation in drug design, in molecular design with specified properties, called inverse QSAR/QSPR, as well as in organic synthesis design, retrosynthesis or in systems for computer-assisted structure elucidation (CASE). CASE systems again have regained interest for the structure elucidation of unknowns in computational metabolomics, a current area of computational biology.
Related Concept Videos
Molecular Models
Ladder Diagrams: Redox Equilibria
Consider the Fe3+/Fe2+ half-reaction, which has a standard-state potential of +0.771 V. At potentials more positive than +0.771 V, Fe3+ predominates, whereas Fe2+...
Bar Graph
Multiple Bar Graph
Each bar or column in the multiple bar graph represents a data value. These graphs are used primarily in interrelating two or more sets of data. The categories of different kinds of data are listed along the horizontal or x-axis, whereas...
Ladder Diagrams: Acid–Base Equilibria
A ladder diagram for acid-base equilibria consists of a vertical axis that represents pH and horizontal bars (steps on the ladder) that help position all the pKa values in the system. At equilibrium, the pH value of the system corresponds to one of...
pV-Diagrams

