| Case Studies
Chair: Stephen Pickett |
|
| 9:00-9:30 | SARkush®: Automated Markush-like Structure Generation using Matched Pairs and Generic Atom Scaffolds. Lauren Reid MedChemica Ltd. – Abstract |
| 9:30-10:00 | PI5P4K Subtype-selective Inhibitors: Three Binding Modes from One Privileged Motif. Henriëtte Willems ALBORADA Drug Discovery Institute – Abstract Slides |
| 10:00-10:30 | AiZynthFinder: Developments and Learnings from Three Years of Industrial Application. Samuel Genheden AstraZeneca – Abstract |
| 10:30-11:00 | Coffe/Tea |
| Molecular Representations
Chair: Val Gillet |
|
| 11:00-11:30 | Persistence Homological Statistical Summaries for Ligand-based Virtual Screening. Aras Asaad Oxford Drug Design – Abstract Slides |
| 11:30-12:00 | Applying Atomistic Neural Networks to Bias Conformer Ensembles towards Bioactive-like Conformations. Benoît Baillif University of Cambridge – Abstract Slides |
| 12:00-12:30 | FNGRPRNTS: Processing Just the Bits you Need, and None of the 1s you Don’t. Roger A. Sayle Next Move Software – Abstract |
| 12:30-14:00 | Sit-down lunch
Departure |
