The first session will focus on the representation and the analysis of small molecule chemical space as well as scaffold diversity analysis.
The second session will be dedicated to merging chemical and biological spaces with the aim of optimising the overall biologically relevant molecular diversity.
The third session “perspectives” will focus on chemical space and diversity of subsets of non-classical molecules: e. g. natural products, peptides and macromolecules.
First session: Chemical space of classical small molecules
- Molecular Diversity Analysis:
- Structure standardisation and description,
- Chemical space representation
- Molecular and scaffold based chemical space analysis
- Diversity and Similarity Optimisation
- Compound Collection Enrichment and Enlargement
- Scaffold-based Library Optimisation
- Compound Library Comparison
Second session: Biological space in relation to chemical space
- Merging chemical and biological spaces
- Comprehensive biological data selection and standardisation
- Biological and molecular space description and analysis
- Molecular Diversity Optimization
- Navigation in the biological/chemical space
- Optimisation of biologically relevant compound selection
- Design of biologically targeted compound collections
Third session: Perspectives: How to analyse the molecular diversity of particular subsets of molecules and non-classical drugs?
- Natural products
- Small peptides and macrocyclic compounds
- Future perspectives: oligosaccharides, nucleosides, nucleotides, siRNA, non-natural macromolecules