Programme
Conference Schedule
08:55 – 09:00
Opening Remarks
Daniel Svozil · Department of Informatics and Chemistry & CZ-OPENSCREEN, University of Chemistry and Technology Prague, Czech Republic
09:00 – 09:20
In Silico Isomerization Produces Apt Negative Data for VHTS Validation ⬇ Slides
▶ Video Recording
Stefan Ivanov · Faculty of Pharmacy, Medical University of Sofia & Centre of Excellence in Informatics and ICT, Sofia, Bulgaria
09:20 – 09:40
The Dark Side of Docking Scores ⬇ Slides
Dragos Horvath · Laboratory of Chemoinformatics UMR7140 UniStra/CNRS, Strasbourg, France
09:40 – 10:00
Spatially-aware detection of binding site with protein language models ⬇ Slides
David Hoksza · Faculty of Mathematics and Physics, Charles University, Prague, Czechia
10:00 – 10:20
Predicting HTS data using modern ML methods: what have we learned from recent EUOS competitions? ⬇ Slides
Igor Tetko · Helmholtz Munich, Germany
10:20 – 10:40
Beyond Black Boxes: Physics-Informed AI for Enantioselective Catalyst Design ⬇ Slides
Alexandre Varnek · University of Strasbourg, France & ICReDD, Hokkaido University, Japan
10:40 – 11:20
Coffee Break
11:20 – 11:40
The Elephant in the Room: Cheminformatics in the Era of Agents – How Should We Deliver Value? ⬇ Slides
Riccardo Fusco · Palacky University | CATRIN, Czechia
11:40 – 12:00
Chemical Language Models beyond SMILES and SELFIES ⬇ Slides
Wim Dehaen · Department of Informatics and Chemistry & CZ-OPENSCREEN, UCT Prague, Czechia
12:00 – 12:20
Combining AI and classical techniques to see proteins in motion ⬇ Slides
Václav Hanžl · University of Chemistry and Technology Prague, Czechia
12:20 – 12:40
Nuisance Compounds at CZ-OPENSCREEN ⬇ Slides
Adam Hanzlík · CZ-OPENSCREEN, Institute of Molecular Genetics of the Czech Academy of Sciences, Prague, Czechia
12:40 – 13:00
Drug permeation through the data lenses ⬇ Slides
Karel Berka · Palacky University Olomouc, Czechia
13:00 – 15:00
Lunch
15:00 – 15:20
Exploring noncovalent interactions via the Cambridge Structural Database ⬇ Slides
Dušan Malenov · University of Belgrade, Faculty of Chemistry, Serbia
15:20 – 15:40
Development of software tools for the open source cheminformatics ecosystem ⬇ Slides
Martin Šícho · Department of Informatics and Chemistry & CZ-OPENSCREEN, UCT Prague, Czechia
15:40 – 16:00
Design, Dock, Simulate: An Open-Source Stack for Drug Discovery ⬇ Slides
Pavel Polishchuk · Palacky University, Olomouc, Czechia
16:00 – 16:20
Orange ChemInfWidgets as datamining tool for Chemoinformatics ⬇ Slides
Črtomir Podlipnik · Faculty of Chemistry and Chemical Technology, University of Ljubljana, Slovenia
16:20 – 16:40
Quantum chemistry on AI-generated structures of protein-ligand complexes ⬇ Slides
Jan Řezáč · Institute of Organic Chemistry and Biochemistry AS CR, Prague, Czechia
16:40 – 17:20
Coffee Break
17:20 – 17:40
A Read-Across approach to model vapor-liquid equilibria of alkanethiols absorption in aqueous amine solvents ⬇ Slides
Kyrylo Klimenko · Department of Informatics and Chemistry, UCT Prague, Czechia
17:40 – 18:00
Predicting vapour pressures in diverse chemical spaces
Dalibor Hršak · Ruđer Bošković Institute, Zagreb, Croatia
18:00 – 18:20
Structural Basis of Amyloid-β Aggregation Inhibition by Novel Tetrahydrofuran Derivatives
Vladimír Garaj · Faculty of Pharmacy, Comenius University in Bratislava, Slovakia
18:20 – 18:40
Polyphenol fatty acid esters – structure, activity, and pharmacological potential ⬇ Slides
Magdaléna Májeková · Centre of Experimental Medicine, Slovak Academy of Sciences, Slovakia
20:00
Conference Dinner – Na Urale