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 Experiment Videos

Computational methods for the structural alignment of molecules.

C Lemmen1, T Lengauer

  • 1German National Research Center for Information Technology (GMD), Institute for Algorithms and Scientific Computing (SCAI), Sankt Augustin, Germany. Christian.Lemmen@combichem.com

Journal of Computer-Aided Molecular Design
|April 11, 2000
PubMed
Summary
This summary is machine-generated.

Related Concept Videos

You might also read

Related Articles

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

Sort by
Same author

Assessing the implementation of a comprehensive quality management system for cross-sectoral psycho-oncology in Germany.

Journal of healthcare quality research·2023
Same author

Framing future trajectories of human activities in the German North Sea to inform cumulative effects assessments and marine spatial planning.

Journal of environmental management·2023
Same author

Full genome ultra-deep pyrosequencing associates G-to-A hypermutation of the hepatitis B virus genome with the natural progression of hepatitis B.

Journal of viral hepatitis·2013
Same author

[Importance of bioinformatics in personalised medicine].

Bundesgesundheitsblatt, Gesundheitsforschung, Gesundheitsschutz·2013
Same author

Prediction of response to antiretroviral therapy by human experts and by the EuResist data-driven expert system (the EVE study).

HIV medicine·2010
Same author

Effect of ribavirin on the frequency of RNase L cleavage sites within the hepatitis C viral genome.

Journal of viral hepatitis·2009
Same journal

Topological data analysis for antibody-drug conjugate payload discovery: a computational framework for mechanistic classification and target validation.

Journal of computer-aided molecular design·2026
Same journal

Commentary on the fundamentals and development of artificial intelligence models in the life sciences and best research practices.

Journal of computer-aided molecular design·2026
Same journal

RANQSAR: a standalone open-source application for reproducible machine learning-based QSAR analysis.

Journal of computer-aided molecular design·2026
Same journal

Integrating evolutionary and compositional features with ML and DL for robust and interpretable druggable protein prediction.

Journal of computer-aided molecular design·2026
Same journal

QUAD: a composite risk framework integrating uncertainty, applicability domain, and model disagreement for reliable QSAR predictions.

Journal of computer-aided molecular design·2026
Same journal

Comparative quantum-chemical investigation of 2-chloro-N-(4-methoxyphenyl)acetamide and 2-(4-methoxyphenylamino)-2-oxoethyl meth/acrylate: DFT, TD-DFT, and non-covalent interaction analyses.

Journal of computer-aided molecular design·2026
See all related articles

This review focuses on automatic molecular superposition methods for drug design when receptor structures are unknown. It highlights techniques for aligning flexible ligands to aid in virtual screening and database searching.

Area of Science:

  • Computational Chemistry
  • Drug Design
  • Structural Bioinformatics

Background:

  • Drug design often lacks receptor structural information, necessitating ligand-based approaches.
  • Numerous ligands with known binding affinities are frequently available.
  • Ligand flexibility poses a significant challenge in accurately determining binding geometry.

Purpose of the Study:

  • To review automatic molecular superposition methods published in the last six years.
  • To focus on methodical aspects of aligning arbitrary molecular structures.
  • To provide insights into computational methods for structural alignment of molecules.

Main Methods:

  • Review of scientific literature on molecular superposition.
  • Focus on automatic procedures for arbitrary molecular structures.

Related Experiment Videos

  • Emphasis on methodical contributions rather than plain application studies.

    • Main Results:

    • Identification of key contributions to computational methods for molecular structural alignment.
    • Highlighting the importance of incorporating molecular flexibility.
    • Discussion of automatic procedures for ligand superposition.

    Conclusions:

    • Automatic molecular superposition is crucial for 3D methods like 3D-QSAR, pharmacophore elucidation, and receptor modeling.
    • These methods are vital for virtual database screening to narrow down experimental search spaces.
    • Future perspectives emphasize the role of superposition in detecting analogues in large structure databases.