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S7: Activity 3 - To develop models for protein-ligand interactions
Time:
Friday, 17/Nov/2023:
9:00am - 11:00am
Session Chair: Vincent Zoete
Location:Chamber Hall
PCC
Presentations
9:00am - 9:15am
Introduction and status of the ligand-protein activity
Vincent Zoete
SIB Swiss Institute of Bioinformatics, Switzerland
External Resource:
9:15am - 9:45am
AlphaFill: enriching AlphaFold models with ligands and cofactors
Robbie P. Joosten
Netherlands Cancer Institute, Netherlands, The
External Resource:
9:45am - 10:15am
A Bottom-Up Approach to Screening Massive Virtual Collections
Xavier Barril1,2,3
1University of Barcelona; 2ICREA; 3Gain Therapeutics
External Resource:
10:15am - 10:30am
SiteMine: large scale binding site similarity searching in protein databases
Thorben Reim1, Christiane Ehrt1, Joel Graef1, Sebastian Günther2, Alke Meents2, Matthias Rarey1
1Center for Bioinformatics, Universität Hamburg, Bundesstraße 43, 20146 Hamburg, Germany; 2Center for Free-Electron Laser Science, Deutsches Elektronen-Synchrotron, Notkestraße 85, 22607 Hamburg, Germany
External Resource:
10:30am - 10:45am
Automated benchmarking of protein-ligand complex prediction
Janani Durairaj1,2, Michele Leemann1,2, Ander Sagasta1,2, Louis Ollivier1,2, Peter Skrinjar1,2, Arthur Goetzee1,2, Leila Alexander1,2, Xavier Robin1,2, Torsten Schwede1,2
1Biozentrum, University of Basel, Switzerland; 2SIB Swiss Institute of Bioinformatics
External Resource:
10:45am - 11:00am
Jumpcount: Exact confidence intervals for free energy difference estimations
Pavel Kříž1, Jan Beránek2, Vojtěch Spiwok2
1Faculty of Mathematics and Physics, Charles University, Prague, Czech Republic; 2Department of Biochemistry and Microbiology, University of Chemistry and Technology, Prague, Czech Republic
