The 2nd AI in Drug Discovery "AIDD" Workshop, co-organised by the AiChemist and AIDD consortia, will take place on the 11th of September 2025, during ICANN 2025 in Kaunas, Lithuania.
Programme
11:30 "Early-stage Discovery in the Era of Hard-to-Drug Targets and Giga-scale Chemical Spaces", Dmitri Kireev
12:00 "Towards Realistic and Accurate Binding Pose Prediction", Eric Alcaide
12:15 "Comparative Analysis of Chemical Structure String Representations for Neural Machine Translation Using Transformers", Kohulan Rajan
12:30 "Interpreting Graph Neural Networks with Myerson Values for Cheminformatics Approaches", Malte Modlich
12:45 "Dimension-augmented anisotropy in Graph Neural Diffusion", Ivan Smolyar
13:00 Lunch
14:00 "A cost-effective deep-learning method for extraction of single and multi-stage organic synthesis procedures", Mantas Vaškevičius
14:15 "Protein content-based microbial representations improve predictions of antimicrobial activity", Roberto Olayo Alarcon
14:30 "ADMETrix: ADMET-Driven De Novo Molecular Generation", Nikolaos Mourdoukoutas
14:45 "MARCUS: A Multimodal AI Platform for Chemical Structure Extraction and Analysis from Scientific Literature", Kohulan Rajan
15:00 "Consensus prediction of chemical reactions with OCHEM-R platform", Igor Tetko