Programme
Sunday evening, Sept. 10, 2023
16:00 - 19:00 Registration
19:00 - 21:00 Dinner and get-together party
Monday morning, Sept. 11, 2023
08:30 - 09:20 Registration
09:20 - 09:30 Opening, technical information
Latent variable regression, Seriation, Consensus modeling
09:30 - 10:00 L01 Olav M. Kvalheim, Warren S. Vidar, Tim U.H. Baumeister, Roger G. Linington and Nadja B. Cech: Confounding in model interpretation when using latent variable regression methods to make inferences
10:00 - 10:30 L02 Gergely Tóth and Rita Lasfar: Patch seriation to visualize data and model parameters
10:30 - 11:00 L03 Igor Tetko: Automatic detection of outlying compounds in the OCHEM platform using consensus modelling
11:00 - 11:30 Coffee Break
Ranking, multicriteria (multiobject) optimization, sum of ranking differences (SRD)
11:30 - 12:00 L04 Tomass Andersons, M. Sawall, K. Neymeyr: Multivariate curve resolution with rank deficiency
12:00 - 12:30 L05 Sándor Kovács, Attila Gere, Károly Héberger: Tailoring MultiCriteria Decision Making methods optimally for individual data sets
12:30 - 13:00 L06 Filip Andrić: Multiobjective optimization of effect directed planar chromatography as a tool for fast screening of polypotent natural products
13:00 - 14:00 Lunch Break
Monday afternoon, Sept. 11, 2023
Data evaluation in chromatography, applications, metabolomics, chemical imaging
14:00 - 14:30 L07 Tomasz Bączek: Changes of fatty acids’ levels in inflammatory bowel diseases in view of the samples collected within the Integrative Human Microbiome Project
14:30 - 15:00 L08 Attila Farkas, Á. Kopasz, T. Jámbor, E. Varga, B. Nagy: Near-infrared and Raman chemical imaging for prediction of immediate dissolution of acetylsalicylic acid tablets
15:00 - 15:30 L09 Anita Rácz: TBA
15:30 - 16:00 Coffee Break
16:00 - 16:30 L10 Richard G. Brereton: Features of Hotelling's T2 on simulated and metbolomics data: A tutorial
16:30 - 17:00 L11 Balázs Vajna: Data science: chemometric techniques generating business value
17:00 - 18:00 Poster session
18:00 - 19:30 Dinner
19:30 - 21:00 Wine tasting
Tuesday morning, Sept. 12, 2023
Drug design, QSAR, consensus modeling
09:30-10:00 L12 K. I. Popov, J. Wellnitz, T. Maxfield, and Alexander Tropsha: Hit Discovery using Docking ENriched by GEnerative Modeling (HIDDEN GEM): A Novel Computational Tool for Accelerated Virtual Screening of Ultra-large Chemical Libraries
10:00-10:30 L13 Agnieszka Wojtuch, Ewelina Jamrozik, Tomasz Danel, Sabina Podlewska: Explainability approaches in computer-aided drug design
10:30-11:00 L14 Vladimir Poroikov, Dmitry Druzhilovskiy, Nadezhda Biziukova, Oleg Gomazkov, Alexander Veselovsky, Alexander Dmitriev, Sergey Ivanov, Nikita Ionov, Dmitry Karasev, Anastassia Rudik, Polina Savosina, Boris Sobolev, Leonid Stolbov, Vladislav Sukhachev, Olga Tarasova, Dmitry Filimonov: Drug repurposing for COVID-19 therapy: in silico, in vitro, in vivo and in clinics
11:00 - 11:30 Coffee Break
Green chemistry, applications, multivariate data analysis
11:30-12:00 L15 Mikhail Saveliev, Vitaly Panchuk, Dmitry Kirsanov: The role of chemometrics in making analytical chemistry green
12:00-12:30 L16 Bjørn Grung: Characterizing solvent composition in a CO2 capture plant using multivariate data analysis of online sensors and spectroscopic data
12:30-13:00 L17 Ivana Stanimirova and P.K. Hopke: A strategy for source apportionment analysis
13:00 - 14:00 Lunch Break
Tuesday afternoon, Sept. 12, 2023
Chemometric modeling, statistical process control, hyperspectral chemical images, one class classification
14:00-14:30 L18 Michal Daszykowski, L. Pieszczek, I. Stanimirova, S. Krzebietke, H. Czarnik-Matusewicz: Chemometric modelling of vital soil parameters
14:30-15:00 L19 Máté Csontos, János Elek: Needle in a haystack–NIR method development for quantifying novel foods and additives in rodent diet
15:00-15:30 L20 Lukasz Pieszczek, Michal Daszykowski: Combining hyperspectral non-homogeneity measures and a one-class classification concept
15:30 - 16:00 Coffee Break
16:00-16:30 L21 Jakob Shimshoni: Near-Infrared Spectroscopy coupled with multivariate models to predict secondary metabolite and botrytis in cannabis and basil
16:30 - 18:00 Poster session
19:00 - 21:00 Banquet (Best Poster Award)
Wednesday morning, Sept. 13, 2023
QSAR, QSPR, nanotoxicity, SIMCA
09:30-10:00 L23 Kabiruddin Khan, Agnieszka Gajewicz-Skretna: The path of computational methods in assessing nano-ecotoxicity: retrospective, current status, and future perspectives
10:00-10:30 L24 Mihai V. Putz: Balancing between antifragility and black swans in QSAR
10:30-11:00 L25 Alexey L. Pomerantsev, O. Ye. Rodionova: Mutter SIMCA und ihre Kinder [Mother SIMCA and her children]
11:00 - 11:30 Coffee Break
11:30-12:00 L26 János Abonyi: Graph analysis based statistical process control
12:00-12:30 L27 Jos Hageman, Carla Araya‑Cloutier, Sylvia Kalli and Jean‑Paul Vincken: Validating QSAR models: an anti-MRSA case study
12:30-13:00 L28 Károly Héberger: The way it was: Personal, idiosyncratic reminiscences of past and present scientific achievements
13:00 - 14:00 Lunch
14:00 - Departure