Lectures and Seminars | AiChemist MSCA-DN

2024

09.12.2024 Fabian Krüger (DC1) gave a lecture "Can Publishing Neural Networks Expose Confidential Training Data? Risks in Drug Discovery" for the final AiChemist seminar of the year.

24.10.2024 Make Science Pop! - an online workshop on effective science communication co-organised by Chelonia Applied Science, the AiChemist and AVITHRAPID projects took place, attracting 60 participants from Europe and the US, including the AiChemist fellows. The workshop was hosted by Dr. James Beacham, physicist at the LHC at CERN, and featured talks by Dr. Andrea "Annie" Kritcher of the Lawrence Livermore National Laboratory, Ryan Mandelbaum of IBM Quantum and Dr. Michelle Roberts, Digital Health Editor at the BBC.

Second AiChemist School - Strasbourg Summer School in Chemoinformatics (June 24th - 27th, 2024, Strasbourg)

Thursday 27th June

Integration of Deep Docking into Virtual Screening Workflow: The CACHE-1 Study Case, Artem Cherkasov, University of British Columbia. Abstract, video.
Ab initio chemical reaction design and discovery through automated pathway exploration, Satoshi Maeda, Hokkaido University. Abstract, video.
Target IA and structural analysis protocol contribution to in silico drug design, Anne-Claude Camproux, Paris City University. Abstract.
Ultra-large virtual screens using fuzzy similarity, QSAR, docking, and molecular dynamics for multi-target anti-Alzheimer’s agents, Guilherme Martins Silva, Harvard BIDMC. Abstract.
Targeting the Todalam site on α-Tubulin: toward novel protein immobilization systems, Stefano Pieraccini, University of Milan. Abstract.
Essential Steps in Protein-Ligand Preparation with Conserved Waters and Water Networks in Drug Design, Marco Jukic, University of Maribor, Slovenia. Abstract.
Artificial Intelligence (AI) Solutions for Computational Chemistry and Organic Chemistry Tasks, Olexandr Isayev, Carnegie Mellon University. Abstract, video.
Multi-instance learning as a response to the complexity of molecular entities, Pavel Polishchuk, Palacky University, Czech Republic. Abstract, video.
Structure-based organic chemistry-driven ligand design from ultra-large chemical spaces, Didier Rognan, University of Strasbourg. Abstract, video.
Materials Informatics for green energy harvesting and storage, Hanoch Senderowitz, Bar Ilan University, Israel. Abstract, video.

Wednesday 26th June

Next Generation Pharmacophore Modeling: Tools and Applications, Thierry Langer, University of Vienna. Abstract, video.
Balancing the design of molecular structures with the design of their syntheses, Connor Coley, MIT. Abstract, video.
Chemical space of food chemicals and natural products from Latin America, Jose L. Medina-Franco, National Autonomous University of Mexico. Abstract, video.
The use of QSAR in hazard assessment and (eco)toxicity for regulatory applications, Alessandra Roncaglioni, IRFMN, Milan. Abstract, video.
From chemical space visualization to strategic planning: leveraging chemography in drug discovery at Eli Lilly, Yuliana Zabolotna, Eli Lilly, Madrid. Abstract.
Detection of Cryptic Pockets for Drug Discovery, Mireille Krier, OpenEye, Cologne. Abstract.
How Pharma Saves Tons Money: On-Demand Hits from Docking Ultralarge Spaces, Marcus Gastreich, BioSolvIT GmbH, St. Augustin. Abstract.
Protein structure prediction with AlphaFold2 for drug discovery, Esther Kellenberger and Luca Chiesa, University of Strasbourg. Abstract.

Tuesday 25th June

De Novo Molecular Design with Machine Intelligence, Gisbert Schneider, ETH Zurich. Abstract.
Language Models for Drug Design, Jürgen Bajorath, University of Bonn. Abstract, video.
The Potential of Progress Informatics, Kimito Funatsu, NAIST Japan. Abstract, video.
News from the Outer Rim of Chemical Space, Matthias Rarey, University of Hamburg. Abstract, video.
AI tools for chemical synthesis and chemistry automation, Mikhail Kabeshov, AstraZeneca, Sweden. Abstract.
Exploring molecular heteroencoders with latent space arithmetic: atomic descriptors and molecular operators, Joao Aires-de-Sousa, New University of Lisbon. Abstract.
Construction of order-independent molecular fragments space with vector quantised graph autoencoder, Tagir Akhmetshin, University of Strasbourg. Abstract.
Zooming Chemical Space with Generative Topographic Mapping, Gilles Marcou, University of Strasbourg. Abstract.

Monday 24th June

Reminiscing about the future: New trends in QSAR Modelling in the age of big data, generative AI, and large language models. Alexander Tropsha, University of North Carolina. Abstract, video.

23.10.2024 Alan Kai Hassen delivered a talk "Generate what you can make: achieving in-house synthesizability with readily available resources in de novo drug design" at the October AiChemist/AIDD seminar

18.06.2024 Yves Moreau gave a 3-part lecture on "Ethics of Big Data" lecture 1, lecture 2, lecture 3.

30.04.2024 Vincenzo Palmacci delivered a talk "Statistical approach enabling technology-specific assay interference prediction from large screening data sets” at a joint AiChemist/AIDD online seminar.

22.03.2024 Andreas Poehlmann (Pfizer) delivered an online workshop "Intro to Git" to the AiChemist DCs.

First AiChemist School (March 4 - 15, 2024, Berlin)

The first AiChemist School took place in Berlin, from the 4th to the 15th of March, with most of the lectures and workshops running in hybrid mode and open to the general public.

Friday 15th March