Wednesday 21st June

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