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

You might also read

Related Articles

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

Sort by
Same author

Doing More with Less: Accurate and Scalable Ligand Free Energy Calculations by Focusing on the Binding Site.

Journal of chemical information and modeling·2026
Same author

Tetrahydroquinoline/4,5-dihydroisoxazoline derivatives counteract multidrug resistance in cancer cells by inhibiting P-glycoprotein (ABCB1)-mediated transport.

Biochimica et biophysica acta. General subjects·2025
Same author

Stoichiometric transport of estrone 3-sulfate among genetic variants of OATP1A2 and OATP2B1 and structural analysis by molecular dynamics simulation: Impairment of gating mechanism in the unstable inward-open conformation of OATP2B1 (Asp215Val) significantly suppress the transport activity.

Drug metabolism and disposition: the biological fate of chemicals·2025
Same author

Discovery of benzyl carbamate inhibitors of coronavirus M<sup>pro</sup> enzymes from a legacy collection of cysteine protease inhibitors.

Journal of enzyme inhibition and medicinal chemistry·2025
Same author

A Twist of Fate: The Helix-Turn-Helix Motif in <i>Pseudomonas aeruginosa</i> ExsA Can Allosterically Stabilize the Ligand-Binding Domain.

Journal of chemical information and modeling·2025
Same author

Enhanced Polarity of Sulfonamide Metformin Derivatives Increases Cellular Uptake and Apoptosis-Inducing Effects in Human Breast Cancer Cells.

Molecular pharmaceutics·2025
Same journal

SpaceExpander: An Automated System for Drafting Markush Claims to Expand Chemical Space.

Molecular informatics·2026
Same journal

A Structure-Informed Atlas of Venom-Derived Peptides Reveals the Organization of Chemical Space.

Molecular informatics·2026
Same journal

ConGen: Targeted Molecule Generation Through Contrastive Learning and Latent Optimization.

Molecular informatics·2026
Same journal

Novel Molecules Generation Using Graph Generative Adversarial Networks.

Molecular informatics·2026
Same journal

An Attention-Driven Graph Transformer With Nonlinear Modeling and Neuro-Fuzzy Fusion for High-Order Toxic Molecular Graph Learning.

Molecular informatics·2026
Same journal

Molecular Modeling and Chemoinformatics in Ukraine.

Molecular informatics·2026
See all related articles

Related Experiment Video

Updated: Mar 17, 2026

Novel 3D/VR Interactive Environment for MD Simulations, Visualization and Analysis
11:29

Novel 3D/VR Interactive Environment for MD Simulations, Visualization and Analysis

Published on: December 18, 2014

12.3K

Increasing the Throughput of Shape-Based Virtual Screening with GPU Processing and Single Conformation Databases

Tuomo Kalliokoski1, Toni P Ronkko2, Antti Poso2

  • 1School of Pharmacy, Faculty of Health Sciences, University of Eastern Finland, P.O.Box 1627, 70211 Kuopio, Finland. Tuomo.Kalliokoski@uef.fi.

Molecular Informatics
|July 28, 2016
PubMed
Summary

No abstract available in PubMed .

Keywords:
Conformation analysisPAPERROCSShape comparisonVirtual screening

More Related Videos

Author Spotlight: High-Throughput Screening to Obtain Crystal Hits for Protein Crystallography
06:19

Author Spotlight: High-Throughput Screening to Obtain Crystal Hits for Protein Crystallography

Published on: March 10, 2023

5.8K
Application of I TASSER, trRosetta, UCSF Chimera, HADDOCK server, and HEX loria for De Novo and In Silico Design of Proteins
05:08

Application of I TASSER, trRosetta, UCSF Chimera, HADDOCK server, and HEX loria for De Novo and In Silico Design of Proteins

Published on: July 8, 2025

1.3K

Related Experiment Videos

Last Updated: Mar 17, 2026

Novel 3D/VR Interactive Environment for MD Simulations, Visualization and Analysis
11:29

Novel 3D/VR Interactive Environment for MD Simulations, Visualization and Analysis

Published on: December 18, 2014

12.3K
Author Spotlight: High-Throughput Screening to Obtain Crystal Hits for Protein Crystallography
06:19

Author Spotlight: High-Throughput Screening to Obtain Crystal Hits for Protein Crystallography

Published on: March 10, 2023

5.8K
Application of I TASSER, trRosetta, UCSF Chimera, HADDOCK server, and HEX loria for De Novo and In Silico Design of Proteins
05:08

Application of I TASSER, trRosetta, UCSF Chimera, HADDOCK server, and HEX loria for De Novo and In Silico Design of Proteins

Published on: July 8, 2025

1.3K