Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Fischer Projections02:18

Fischer Projections

16.1K
Learning to draw Fischer projections of molecules and understanding their relevance plays a crucial role in the visual depiction of organic molecules. A Fischer projection is a two-dimensional projection on a planar surface to simplify the three-dimensional wedge–dash representation of molecules. This is especially helpful in the case of molecules with multiple chiral centers that can be difficult to draw. Here, all the bonds of interest are represented as horizontal or vertical lines. While...
16.1K
Hückel's Rule Diagram of π MOs: Frost Circle01:08

Hückel's Rule Diagram of π MOs: Frost Circle

5.4K
The Frost circle or the inscribed polygon method is a graphical method for determining the relative energies of π molecular orbitals (MOs) for planar, fully conjugated, and monocyclic compounds. This method was first described by A. A. Frost and Boris Musulin in 1953.
A Frost circle is constructed by drawing a polygon whose number of edges is equal to the number of carbons of the given cyclic system, with one of the vertices pointing down. Then, a circle is drawn enclosing the polygon so that...
5.4K
Frost Circles for Different Conjugated Systems01:18

Frost Circles for Different Conjugated Systems

3.5K
The inscribed polygon method is consistent with Hückel’s 4n + 2 rule and helps to learn whether the given cyclic compound is aromatic or not. The compound is stable and aromatic if every bonding molecular orbital (MO) is completely filled with a pair of electrons. However, if the non-bonding or antibonding orbitals are filled with electrons, the compound is unstable and not aromatic. Consider the Frost circle diagrams for cycloalkenes containing 4 to 8 carbons.
3.5K
Molecular Shapes01:18

Molecular Shapes

61.0K
Molecules have characteristic shapes that are crucial for their function. The arrangement of various electron groups around the central atom dictates their molecular geometry. Electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between the electron pairs by maximizing the distance between them. The valence electrons form either bonding pairs, located primarily between bonded atoms, or lone pairs.
Two regions of electron density in a diatomic...
61.0K
Molecular Models02:00

Molecular Models

43.3K
Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.
43.3K
UV–Vis Spectroscopy: Woodward–Fieser Rules01:29

UV–Vis Spectroscopy: Woodward–Fieser Rules

28.0K
UV–Visible absorption spectra of conjugated dienes arise from the lowest energy π → π* transitions. The light-absorbing part of the molecule is called the chromophore, and the substituents directly attached to the chromophore are called auxochromes. A strong correlation exists between the absorption maxima, λmax, and the structure of a conjugated π system. The Woodward–Fieser rules predict the value of λmax for a given structure by adding the...
28.0K

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

PegaPlus─Interactive Machine Learning by Human Observation for Efficient Clustering and Analysis of Structure-Activity Data.

Journal of chemical information and modeling·2026
Same author

Integrating <sup>19</sup>Focused Screening with Make-On-Demand Chemical Spaces for Enhanced Fragment Follow-Up.

ChemMedChem·2026
Same author

Enabling Automatic Generation of Protein-Ligand Complex Data Sets with Atomistic Detail.

Journal of chemical information and modeling·2026
Same author

Guiding Similarity Search in Chemical Fragment Spaces with Weighted Fingerprints.

Journal of chemical information and modeling·2026
Same author

ActivityFinder: Toward the Fully Automatic Integration of Structural and Binding Affinity Data.

Journal of chemical information and modeling·2026
Same author

A bottom-up approach to find lead compounds in expansive chemical spaces.

Communications chemistry·2025

Related Experiment Video

Updated: Jan 5, 2026

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
08:21

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Published on: April 13, 2022

3.0K

Connected Subgraph Fingerprints: Representing Molecules Using Exhaustive Subgraph Enumeration.

Louis Bellmann1, Patrick Penner1, Matthias Rarey1

  • 1Universität Hamburg , ZBH - Center for Bioinformatics, Research Group for Computational Molecular Design , Bundesstraße 43 , 20146 Hamburg , Germany.

Journal of Chemical Information and Modeling
|October 26, 2019
PubMed
Summary

A new molecular fingerprint method, the Connected Subgraph Fingerprint (CSFP), considers all structural features for more comprehensive virtual screening. This approach enhances drug discovery by improving the analysis of chemical compound similarities.

More Related Videos

Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps
09:30

Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps

Published on: July 19, 2024

1.9K
Bioinformatics Resources for the Study of Glycan-Mediated Protein Interactions
11:21

Bioinformatics Resources for the Study of Glycan-Mediated Protein Interactions

Published on: January 20, 2022

4.0K

Related Experiment Videos

Last Updated: Jan 5, 2026

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
08:21

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Published on: April 13, 2022

3.0K
Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps
09:30

Author Spotlight: Exploring Cellular Processes by Modeling Ligands in Cryo-EM Maps

Published on: July 19, 2024

1.9K
Bioinformatics Resources for the Study of Glycan-Mediated Protein Interactions
11:21

Bioinformatics Resources for the Study of Glycan-Mediated Protein Interactions

Published on: January 20, 2022

4.0K

Area of Science:

  • Computational chemistry
  • Cheminformatics
  • Drug discovery

Background:

  • Molecular fingerprints are crucial for virtual screening in drug discovery.
  • Existing fingerprint methods often focus on specific types of structural features.
  • This limits their ability to capture the full chemical information of a compound.

Purpose of the Study:

  • To introduce a novel molecular descriptor, the Connected Subgraph Fingerprint (CSFP).
  • To overcome the limitations of traditional fingerprint methods by considering all structural features.
  • To enhance the feature space and adaptability for virtual screening applications.

Main Methods:

  • Development of the Connected Subgraph Fingerprint (CSFP) descriptor.
  • Evaluation of CSFP against widely used fingerprint methods.
  • Assessment of CSFP's performance in similarity-driven virtual screening.

Main Results:

  • CSFP considers all structural features of a compound, creating a more complete feature space.
  • The novel descriptor demonstrates superior performance compared to existing methods in certain scenarios.
  • CSFP offers high adaptive potential for various application requirements.

Conclusions:

  • The Connected Subgraph Fingerprint (CSFP) represents a significant advancement in molecular representation.
  • CSFP enables more effective similarity searches and topological analysis in chemical spaces.
  • This method holds promise for improving virtual screening efficiency and drug candidate identification.