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

Integrating virtual screening in lead discovery.

Tudor I Oprea1, Hans Matter

  • 1Division of Biocomputing, University of New Mexico School of Medicine, MSC 08 4560, 1 University of New Mexico, Albuquerque, New Mexico 87131-0001, USA. toprea@salud.unm.edu

Current Opinion in Chemical Biology
|August 4, 2004
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

How many protein pairs can we chemically target?

Drug discovery today·2026
Same author

Novel drug targets in 2025.

Nature reviews. Drug discovery·2026
Same author

Machine Learning Meets Pharmacokinetics: A Comparative Analysis of Predictive Models for Plasma Concentration-Time Profiles.

CPT: pharmacometrics & systems pharmacology·2026
Same author

Target identification and assessment in the era of AI.

Nature reviews. Drug discovery·2026
Same author

The Common Fund Data Ecosystem (CFDE).

bioRxiv : the preprint server for biology·2026
Same author

Nonstandard Factor VIIa Binding Mode Reveals S1 Pocket Plasticity in Trypsin-Like Proteases.

ChemMedChem·2026
Same journal

Function through shape: An overview of DNA G-quadruplexes in transcriptional regulation.

Current opinion in chemical biology·2026
Same journal

Advances in tools and technologies for multiplexed bioluminescence imaging.

Current opinion in chemical biology·2026
Same journal

High-resolution molecular mapping by expansion-coupled label-free and multimodal imaging.

Current opinion in chemical biology·2026
Same journal

Recent advances in glycoconjugate-based therapeutics.

Current opinion in chemical biology·2026
Same journal

Towards better red emitters for bioimaging: Innovations in rhodamine and cyanine chemistry.

Current opinion in chemical biology·2026
Same journal

Chemigenetic fluorescent biosensors in biological imaging - New trends and advances.

Current opinion in chemical biology·2026
See all related articles

Virtual screening efficiently identifies novel drug candidates by analyzing molecular interactions. This review evaluates eight hits, predicting potential pharmacokinetic issues for five, highlighting areas for future research.

Area of Science:

  • Computational chemistry
  • Drug discovery
  • Medicinal chemistry

Background:

  • Virtual screening (VS) methods, including target- and ligand-based approaches, are valuable for identifying novel chemotypes in drug discovery.
  • These techniques offer a resource-saving alternative to traditional screening methods.

Purpose of the Study:

  • To review and discuss eight confirmed virtual screening hits.
  • To evaluate these hits based on predicted pharmacokinetic properties.
  • To identify potential challenges and future directions in virtual screening.

Main Methods:

  • Target-based and ligand-based virtual screening workflows were analyzed.
  • Pharmacokinetic predictions, including Caco-2 permeability, cytochrome P450 inhibition, and hERG binding, were applied.

Related Experiment Videos

  • Evaluation of identified virtual screening hits.

    • Main Results:

    • Eight virtual screening hits were identified and discussed.
    • Pharmacokinetic predictions indicated potential issues for five of the hits, including cardiac toxicity concerns.
    • The study highlights the importance of pharmacokinetic evaluation in the VS workflow.

    Conclusions:

    • Virtual screening is a powerful tool for identifying novel biologically active molecules.
    • Further experimental validation is needed for hits with predicted pharmacokinetic liabilities.
    • Future advancements should focus on dynamic tautomer/protonation treatment and enhanced screening filters.