Monday 17th June

9:00-10:45 Registration
10:45-11:00 Introduction

Machine Learning I

(Chair: Val Gillet)

11:00-11:30 Imputation of assay bioactivity data using deep learning.  Tom Whitehead Intellegens – Abstract  Slides
11:30-12:00 Validating automated design and active learning. Stephen Pickett GlaxoSmithKline – Abstract
12:00-12:30 Drug molecule de novo design by multi- objective reinforcement learning for polypharmacology. Xuhan Liu Leiden University – Abstract

12:30-14:00 Sit-down lunch

Poster set-up and exhibition

Case studies I

(Chair: Garrett Morris)

14:00-14:30 A case study of academic drug discovery enabled by virtual screening. Henriette Willems University of Cambridge. – Abstract  Slides
14:30-15:00 A case study of toxicity prediction including reliability and confidence estimation.  Andrea Morger Charité Universitätsmedizin Berlin – Abstract
15:00-15:30 Accelerating multiple medicinal chemistry projects using Artificial Intelligence (AI): A review from the past 8 years of real world examples. Alexander G. Dossetter MedChemica – Abstract

15:30-16:00 Coffee/Tea

Methods I

(Chair: Stephen Pickett)

16:00-16:30 Improving RDKit’s conformer generator to sample macrocycles. Shuzhe Wang ETH Zürich – Abstract
16:30-17:00 Design in 2D, model in 3D: live 3D pose generation from 2D sketches. Paolo Tosco Cresset – Abstract  Slides
17:00-17:30 Topological data analysis of conformational space. Lee Steinberg University of Southampton – Abstract

17:30 MGMS AGM

18:30 Drinks reception

Buffet supper

Posters and exhibition