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

Molecules with Multiple Chiral Centers02:25

Molecules with Multiple Chiral Centers

Molecules that possess multiple chiral centers can afford a large number of stereoisomers. For instance, while some molecules like 2-butanol have one chiral center, defined as a tetrahedral carbon atom with four different substituents attached, several molecules like butane-2,3-diol have multiple chiral centers. A simple formula to predict the number of stereoisomers possible for a molecule with n chiral centers is 2n. However, there can be a lower number where some of the stereoisomers are...
¹H NMR: Complex Splitting01:13

¹H NMR: Complex Splitting

A proton M that is coupled to a proton X results in doublet signals for M. However, NMR-active nuclei can be simultaneously coupled to more than one nonequivalent nucleus. When M is coupled to a second proton A, such as in styrene oxide, each peak in the doublet is split into another doublet.
Splitting diagrams or splitting tree diagrams are routinely used to depict such complex couplings. While drawing splitting diagrams, the splitting with the larger coupling constant is usually applied first.
Protein Complexes with Interchangeable Parts01:57

Protein Complexes with Interchangeable Parts

Groups of proteins may form a complex where each protein in this complex has a different role in the overall execution of the complex’s function. Often some of the proteins in the complex can be replaced by a closely related variant to give a complex that contains many of the same components yet is functionally distinct.
The SCF ubiquitin ligase is a protein complex of five individual proteins. This complex attaches ubiquitin to other target proteins to mark them for degradation. In order to...
Protein Complexes with Interchangeable Parts01:57

Protein Complexes with Interchangeable Parts

Groups of proteins may form a complex where each protein in this complex has a different role in the overall execution of the complex’s function. Often some of the proteins in the complex can be replaced by a closely related variant to give a complex that contains many of the same components yet is functionally distinct.
The SCF ubiquitin ligase is a protein complex of five individual proteins. This complex attaches ubiquitin to other target proteins to mark them for degradation. In order to...
Molecular Models02:00

Molecular Models

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.
Mass Spectrometry: Complex Analysis01:21

Mass Spectrometry: Complex Analysis

Mass spectrometry is an important technique for the identification of pure compounds. However, it has some limitations for the analysis of complex mixtures, often due to excessive fragmentation making the spectrum too complicated to decipher. Mass spectrometry can be combined with suitable separation methods in sequence, forming hyphenated methods, which are useful in the analysis of complex mixtures.
GC–MS is a powerful hyphenated method commonly used in forensics and environmental...

You might also read

Related Articles

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

Sort by
Same author

Selective Cardioneuroablation for Symptomatic Sinus Bradycardia After Bariatric Surgery: A Report on two Cases.

Pacing and clinical electrophysiology : PACE·2026
Same author

Spatial structure based deep feature fusion network for autism spectrum disorder classification.

Scientific reports·2026
Same author

Gluten's silent strike: Unmasking its impact on liver health.

World journal of gastrointestinal pathophysiology·2026
Same author

ARKbase: Antimicrobial Resistance Knowledgebase1.0.

Nucleic acids research·2025
Same author

Nipah Virus Inhibitor Knowledgebase (NVIK): a combined evidence approach to prioritise small molecule inhibitors.

Journal of cheminformatics·2025
Same author

Copper-Catalyzed 2H-Azirine Ring Expansion: An Efficient Route to N-Substituted Pyrazoles.

Chemistry, an Asian journal·2025

Related Experiment Video

Updated: Jun 3, 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

MultiMCS: a fast algorithm for the maximum common substructure problem on multiple molecules.

Ramesh Hariharan1, Anand Janakiraman, Ramaswamy Nilakantan

  • 1Strand Life Sciences, Fifth Floor, Kirloskar Business Park, Bellary Road, Hebbal, Bangalore 560024, India. ramesh@strandls.com

Journal of Chemical Information and Modeling
|March 31, 2011
PubMed
Summary
This summary is machine-generated.

This study presents a new algorithm for finding the maximum common substructure (MCS) in multiple molecules. It efficiently identifies connected and disconnected MCS and clusters molecules based on shared substructures.

More Related Videos

Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion
09:17

Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion

Published on: March 1, 2022

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Related Experiment Videos

Last Updated: Jun 3, 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

Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion
09:17

Structure-Based Simulation and Sampling of Transcription Factor Protein Movements along DNA from Atomic-Scale Stepping to Coarse-Grained Diffusion

Published on: March 1, 2022

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Area of Science:

  • Computational chemistry
  • Cheminformatics
  • Graph theory

Background:

  • Determining the maximum common substructure (MCS) is crucial in chemistry.
  • Existing algorithms are efficient for two molecules but struggle with multiple molecules.
  • Heuristics for pairwise MCS do not scale well for larger sets.

Purpose of the Study:

  • To develop an efficient algorithm for finding the connected MCS of multiple molecules.
  • To extend the algorithm for disconnected MCS and molecule clustering.
  • To provide a characterization of challenging molecular families and heuristic speedups.

Main Methods:

  • Generalization of the correspondence graph approach using a novel divide-and-conquer strategy.
  • Development of heuristic algorithms for disconnected MCS and molecule clustering.
  • Characterization of compound families impacting algorithm performance.

Main Results:

  • An algorithm guaranteed to find the optimum connected MCS for multiple molecules.
  • Fast performance on most molecular families due to the divide-and-conquer approach.
  • Heuristic methods for disconnected MCS and molecule clustering, with flexible matching criteria.

Conclusions:

  • The generalized correspondence graph approach offers an efficient solution for multi-molecule MCS problems.
  • The divide-and-conquer strategy and heuristic extensions enhance scalability and applicability.
  • The methods provide fine-grained control over substructure matching for diverse cheminformatic tasks.