Cheminformatics, Molecular similarity and diversity, Mining of chemical literature and patents, spectroscopy and structure elucidation, Reaction handling, Structure-Activity and Structure-Property Prediction, Consensus and federated methods, Assessment of uncertainties in predictive modeling Graphical methods for SAR analysis, Multi- and Many-objective optimization, Structure-Based Drug Design Advances in molecular dynamics and free energy calculation, Structure-based and rational drug design Modeling of protein-ligand and protein-protein recognition, Computer-assisted protein design/engineering Artificial Intelligence Approaches, Deep learning and sparse-data modelling, de novo generation Representation learning, Synthetic accessibility and retrosynthesis approaches, Analysis of Large Chemistry Spaces, Design, profiling, and comparison of compound collections, DNA Encoded Libraries (DEL) Advances in (low-, mid- and high-level) data fusion techniques, Findable, Accessible, Interoperable, and Reusable (FAIR) data, Dealing with Biological Complexity, Analysis and prediction of poly-pharmacology and selectivity, Advances in metabolomics, Nanoinformatics modelling, Natural product drug discovery