First AiChemist School (March 4 - 15, 2024, Berlin)
The lectures will be run in hybrid mode where possible. The Zoom link/s will be posted here.
Monday 4th March 10:45 - 11:45, PI Intros (Tetko, Haese, Clevert).
Monday 4th March 12:00 - 13:00, PI Intros (Kabeshov, Varnek, Roncaglioni, van Tilborg (Grisoni Lab))
Monday 4th March 15:00 - 16:00, Lecture by John O'Donnell (Bayer) "Integrated Structural Biology: everything but the kitchen sink". Open to the public
Monday 4th March 16:00 - 17:00, Lecture by Thomas Löhr (AstraZeneca) "Navigating the Maize: Computational chemistry workflows with cycles and conditions". Open to the public
Tuesday 5th March 10:45 - 11:30, Anna Montebaur (Bayer) "Introduction to CRISPR".
Tuesday 5th March 11:30 - 12:15, Lecture by Verena Ziegler and Sandra Berndt (Bayer) "Introduction to Tox".
Tuesday 5th March 13:30 - 14:15, Lecture by Felix Oden (Bayer) "Intro to targeted radiotherapies".
Tuesday 5th March 14:15 - 15:00, Lecture by Hans Briem (Bayer) "Introduction to Computer-Aided Drug Design".
Wednesday 6th March 09:30 - 11:45 (short break between 10:30 and 10:45), Workshop by Gilles Marcou (UNISTRA) "Intro to KNIME" and "Standardization of Molecules in KNIME". Open to the public
Wednesday 6th March 12:00 - 15:00 (break between 13:00 and 14:00), Workshop by Alex Tropsha (UNC Eshelman School of Pharmacy) "Rigor and reproducibility of Chemoinformatics models: from data curation to experimental validation". Open to the public
Wednesday 6th March 15:30 - 17:00, Practical Session by David Winkler (La Trobe University), "Choosing an algorithm, descriptors and approach for diverse applications of AI and ML". Open to the public
Thursday 7th March 09:30 - 10:30, Lecture by Alessandra Roncaglioni (IRFMN), "Machine Learning Models to Address Cardiotoxicity within an AOP Framework".Open to the public
Thursday 7th March 10:45 - 11:45, Lecture by Alexandre Tkatchenko (ULUX), "Navigating Chemical Compound Space Directly and Inversely". Open to the public
Thursday 7th March 12:00 - 13:00, Lecture by Aixia Yan (Beijing University of Chemical Technology), "Application of Machine Learning Methods for Prediction of Compound Activities and SAR Analysis". Open to the public
Thursday 7th March 14:00 - 15:00, Lecture by Robin Winter (Pfizer), "Multi-Objective Optimization in Continuous Latent Spaces". Open to the public
Monday 11th March 09:30 - 13:00 (two breaks 10:30 - 10:45 and 11:30 - 11:45), GPU Programming Workshop by NVIDIA. Open to the public.
Monday 11th March 14:00 - 18:00 (with break from 15:00 until 15:30), Project Management Workshop by Alexander Egeling.Open to the public.
Tuesday 12th March 09:30 - 10:30, Lecture by Geemi Wellawatte
Tuesday 12th March 11:10 - 12:10, Lecture by Mike Preuss (ULEI) "Monte Carlo tree search and multi-objective variants". Open to the public.
Tuesday 12th March 14:00 - 13:00, AIDD Presentations ESR 1 - 6. Open to the public.
Tuesday 12th March 15:30 - 17:00, AIDD Presentations ESR 7 -15. Open to the public.
Wednesday 13th March 09:30 - 11:45 (short break between 10:30 and 10:45), Workshop by Dragos Horvath (UNISTRA) "Intro to Chemoinformatics for Drug Discovery" and "Molecular Descriptors".
Wednesday 13th March 12:00 - 15:30 (break between 13:00 and 14:00) Workshop by Mark Embrechts (HMGU) "Best Practice in ML".
Wednesday 13th March 15:30 - 17:00, Practical Session by Sven Giese (Bayer) "Unit testing, code structuring and documentation".
Thursday 14th March 09:30 - 11:45 (short break between 10:30 and 10:45), Virtual Lecture by Günter Klambauer.
(JKU Linz) "Introduction to graph neural networks with applications to binding site identification".
Thursday 14th March 12:00 - 13:00, Lecture by Dragos Horvath (UNISTRA) "Molecular Cartography".
Thursday 14th March 14:00 - 15:00, Short Talks by Hyun Kil Shin (KIT) and Marc Bianciotto(Sanofi).
Thursday 14th March 15:30 - 17:00, Practical Session by Adrien Bitton (Bayer) "Deep Learning with PyTorch".
Friday 15th March 09:30 - 10:30, Lecture by Dragos Horvath (UNISTRA) "Conformational Sampling". <
Friday 15th March 10:45 - 13:00 (short break from 11:45 to 12:00), Practical Session by Greg Landrum (ETH Zurich) "Intro to RDKit".
Friday 15th March 14:00 - 15:00, Practical Session by Andreas Poehlmann (Pfizer) "Intro to Git".
