Programme
Conference Schedule
08:55 – 09:00
Welcome
Daniel Svozil · University of Chemistry and Technology, Department of Informatics and Chemistry, Prague, Czechia
09:00 – 09:20
Reaction informatics
Alexandre Varnek · University of Strasbourg, France
09:20 – 09:40
Modeling as a Lens on Quality in Combinatorial Synthesis: Biginelli Reaction Case
Iryna Boiko · Enamine Ltd and Taras Shevchenko University, Kyiv, Ukraine
09:40 – 10:00
Reaction rate constant estimation with computational nanoreactor
Eugen Hruška · Department of Biophysics and Physical Chemistry, Faculty of Pharmacy in Hradec Králové, Charles University, Czechia
10:00 – 10:20
Chemography
Dragos Horvath · University of Strasbourg, France
10:20 – 10:40
Enhancing Drug Discovery with NMR and AI
Thomas Evangelidis · AI|ffinity, Czechia
10:40 – 11:00
Protein-ligand binding sites analysis
David Hoksza · Charles University, Faculty of Mathematics and Physics, Prague, Czechia
11:00 – 11:40
Coffee Break
11:40 – 12:00
ML (and the world) needs trustable big data
Ricardo Fusco · Institute of Molecular and Translational Medicine, Faculty of Medicine and Dentistry, Palacký University, Olomouc, Czechia
12:00 – 12:20
Data platforms in chemical biology
Ctibor Škuta · Institute of Molecular Genetics, Czech Academy of Sciences, Prague, Czechia
12:20 – 12:40
Free cheminformatics web tools for medicinal chemists
Peter Ertl · Ertl Molecular, Basel, Switzerland
12:40 – 13:00
Molecular and other chemical data – organometallic compounds in structure databases
Stefan Kuhn · Institute of Computer Science, Chair of Distributed Systems, University of Tartu, Estonia
13:00 – 13:20
Challenges and opportunities in computer-aided discovery of NRF2 inhibitors
Dragos Paul Mihai · Carol Davila University of Medicine and Pharmacy, Department of Pharmacology and Clinical Pharmacy, Bucharest, Romania
13:20 – 13:40
Inhibitors of SARS-CoV-2 Main Protease – Similarity Analysis
Magdaléna Májeková · Institute of Experimental Pharmacology & Toxicology, Slovak Academy of Sciences
13:40 – 15:00
Lunch
15:00 – 15:20
StreaMD: a tool for high-throughput automated molecular dynamics simulations
Aleksandra Ivanova · Institute of Molecular and Translational Medicine, Palacký University, Olomouc, Czechia
15:20 – 15:40
Automated Structural Refinement of Docked Complexes in Cytochrome P450 Using Molecular Dynamics
Przemysław Grenda · Department of Biophysics and Physical Chemistry, Faculty of Pharmacy in Hradec Králové, Charles University, Czechia
15:40 – 16:00
De novo design of synthetically reasonable compounds
Pavel Polishchuk · Institute of Molecular and Translational Medicine, Palacký University, Olomouc, Czechia
16:00 – 16:20
Processing of chemical objects with SYBYL Line Notation. Case study of polymer structure generation.
Lyudvika Radeva · Plovdiv University "Paisii Hilendarski", Department of Analytical Chemistry and Computer Chemistry, Bulgaria
16:20 – 16:40
GFlowNet-based generation of new ligands of mu opioid receptor
Sabina Podlewska (Smusz) · Department of Medicinal Chemistry, Maj Institute of Pharmacology Polish Academy of Sciences, Krakow, Poland
16:40 – 17:20
Coffee Break
17:20 – 17:40
De Novo Design for Novel Intracellular Allosteric Modulators of CCR2
Martin Šícho · University of Chemistry and Technology, Department of Informatics and Chemistry, Prague, Czechia
17:40 – 18:00
Are we explaining the wrong things? Rethinking explainable AI for molecular discovery
Tomasz Danel · Group of Machine Learning Research, Jagiellonian University, Krakow, Poland
18:00 – 18:20
In silico modeling of vapor-liquid equilibria in thermodynamic systems of acid gases in aqueous amine solutions
Kyrylo Klimenko · University of Strasbourg, France
18:20 – 18:40
Global ML initiatives for illuminating understudied proteins
Dragos Paul Mihai · Carol Davila University of Medicine and Pharmacy, Department of Pharmacology and Clinical Pharmacy, Bucharest, Romania