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

Structure-Activity Relationships and Drug Design01:28

Structure-Activity Relationships and Drug Design

2.1K
Drug design is a dynamic field that involves discovering and developing new medications based on specific biological targets. This process heavily relies on structure-activity relationships (SAR) and quantitative structure-activity relationships (QSAR) to guide the design and optimization of efficient drugs.
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...
2.1K
Polymer Classification: Stereospecificity01:26

Polymer Classification: Stereospecificity

3.4K
Polymerization generates chiral centers along the entire backbone of a polymer chain. Accordingly, the stereochemistry of the substituent group has a significant effect on polymer properties. Polymers formed from monosubstituted alkene monomers feature chiral carbons at every alternate position in the polymer backbone. Relative to the predominant orientation of substituents at the adjacent chiral carbons, the polymer can exist in three different configurations: isotactic, syndiotactic, and...
3.4K
Automatic Processing and Automatic Social Behavior01:28

Automatic Processing and Automatic Social Behavior

358
Automatic processing refers to the cognitive operations that occur without conscious intent or awareness, playing a fundamental role in shaping social cognition and behavior. These processes enable individuals to navigate complex social environments efficiently by relying on mental shortcuts and pre-existing knowledge structures known as schemas. One of the most influential mechanisms underlying automatic processing is priming, which subtly activates mental representations through exposure to...
358
Design Example01:23

Design Example

643
The innovation of touch-tone telephony revolutionized the telecommunications industry by replacing the traditional rotary dial with a dual-tone multi-frequency (DTMF) signaling system. This system uses a matrix-style keypad with buttons arranged in four rows and three columns, creating 12 distinct signals each assigned to a pair of frequencies. Each button press results in a simultaneous generation of two sinusoidal tones – one from a low-frequency group (697 to 941 Hz) and one from a...
643
Molecular Models02:00

Molecular Models

45.6K
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.
45.6K
Tandem Mass Spectrometry01:21

Tandem Mass Spectrometry

3.0K
Tandem mass spectrometry is a technique that uses multiple mass analyzers in series to obtain a higher selectivity and reduce chemical noise during analyte detection. Instruments with multiple analyzers separated by an interaction cell enable secondary fragmentation and selected study of the fragment ions.Secondary fragmentations occur in the interaction cell and can be induced by various factors. Fragmentation induced by collision with inert gases, such as N2, Ar, He, etc., is called...
3.0K

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

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
Same author

Correction: SAVI Space-combinatorial encoding of the billion-size synthetically accessible virtual inventory.

Scientific data·2025
Same journal

PFASGroups: An Open-Source Framework for Automated Identification, Structural Classification, and Prioritization of Per- and Polyfluoroalkyl Substances.

Journal of chemical information and modeling·2026
Same journal

DeepKbhb: Context-Aware Prediction of Human Lysine β-Hydroxybutyrylation Sites.

Journal of chemical information and modeling·2026
Same journal

HyperDC: A Non-Uniform Hypergraph Framework for Dual- and Higher-Order Drug Combination Recommendation Across Diverse Complex Diseases.

Journal of chemical information and modeling·2026
Same journal

Correction to "AstraMEV (AI-Guided Structural Assembly of Multi-Epitope Vaccines) Against Infectious Bronchitis Virus".

Journal of chemical information and modeling·2026
Same journal

MolPy: A Large Language Model-Friendly Toolkit for Reactive Topology Editing in Polymer Simulations.

Journal of chemical information and modeling·2026
Same journal

Molecular Mechanisms of KIT Receptor Dimerization and Oncogenic Activation Revealed by Multiscale Simulations.

Journal of chemical information and modeling·2026
See all related articles

Related Experiment Video

Updated: Apr 5, 2026

Automated Multimodal Stimulation and Simultaneous Neuronal Recording from Multiple Small Organisms
08:28

Automated Multimodal Stimulation and Simultaneous Neuronal Recording from Multiple Small Organisms

Published on: March 3, 2023

1.8K

Discriminative Chemical Patterns: Automatic and Interactive Design.

Stefan Bietz1, Karen T Schomburg1, Matthias Hilbig1

  • 1Center for Bioinformatics, University of Hamburg , Bundesstrasse 43, 20146 Hamburg, Germany.

Journal of Chemical Information and Modeling
|August 14, 2015
PubMed
Summary
This summary is machine-generated.

SMARTSminer automatically generates chemical patterns (SMARTS) to classify molecules, simplifying a complex process. This cheminformatics tool aids in distinguishing molecule sets for drug discovery and toxicology.

More Related Videos

An Operant Intra-/Extra-dimensional Set-shift Task for Mice
08:35

An Operant Intra-/Extra-dimensional Set-shift Task for Mice

Published on: January 22, 2016

12.9K
Identifying Per- and Polyfluorinated Chemical Species with a Combined Targeted and Non-Targeted-Screening High-Resolution Mass Spectrometry Workflow
09:04

Identifying Per- and Polyfluorinated Chemical Species with a Combined Targeted and Non-Targeted-Screening High-Resolution Mass Spectrometry Workflow

Published on: April 18, 2019

13.4K

Related Experiment Videos

Last Updated: Apr 5, 2026

Automated Multimodal Stimulation and Simultaneous Neuronal Recording from Multiple Small Organisms
08:28

Automated Multimodal Stimulation and Simultaneous Neuronal Recording from Multiple Small Organisms

Published on: March 3, 2023

1.8K
An Operant Intra-/Extra-dimensional Set-shift Task for Mice
08:35

An Operant Intra-/Extra-dimensional Set-shift Task for Mice

Published on: January 22, 2016

12.9K
Identifying Per- and Polyfluorinated Chemical Species with a Combined Targeted and Non-Targeted-Screening High-Resolution Mass Spectrometry Workflow
09:04

Identifying Per- and Polyfluorinated Chemical Species with a Combined Targeted and Non-Targeted-Screening High-Resolution Mass Spectrometry Workflow

Published on: April 18, 2019

13.4K

Area of Science:

  • Cheminformatics
  • Computational Chemistry
  • Drug Discovery

Background:

  • Accurate molecule classification is crucial for predicting biological activity and toxicity.
  • Distinguishing between different molecule sets often requires specific chemical features.
  • SMARTS (Structure-Based Accessible Rule System) strings are powerful for representing chemical patterns but manual generation is challenging.

Purpose of the Study:

  • To introduce SMARTSminer, an algorithm for the automatic derivation of discriminative SMARTS patterns.
  • To provide an integrated software solution (SMARTSeditor) for pattern generation, visualization, and refinement.
  • To demonstrate the utility of SMARTSminer in various molecular classification tasks.

Main Methods:

  • Developed SMARTSminer, an algorithm utilizing adapted subgraph mining to identify class-specific structural features.
  • Integrated SMARTSminer with SMARTSeditor for interactive pattern editing and visualization.
  • Implemented a molecular matching feature for immediate feedback on pattern performance.

Main Results:

  • SMARTSminer successfully identifies discriminative SMARTS patterns from pre-classified molecule sets.
  • The integrated SMARTSeditor facilitates intuitive pattern refinement and analysis.
  • The algorithm supports both general and specific SMARTS features, outperforming elemental substructures.

Conclusions:

  • SMARTSminer offers an efficient and automated approach to generating classification rules for molecules.
  • The SMARTSminer/SMARTSeditor combination streamlines the process of cheminformatic pattern discovery and application.
  • This tool has broad applicability in areas requiring molecular classification, such as drug design and safety assessment.