Tuesday 20th June

Physics-based Modelling

Chair: Jonathan Hirst

9:00-9:30 A World of Probabilities: An sMD/MSM Approach for Rational Design of Allosteric Modulators. Adele Hardie University of Edinburgh – Abstract
9:30-10:00 Simultaneous Entropy, Enthalpy and Free Energy Prediction using a Physics-Informed Neural Network and Multi-task Learning. David S. Palmer University of Strathclyde – Abstract
10:00-10:30 The Open Free Energy Consortium: Alchemistry for Everyone. Richard J Gowers The Open Free Energy Consortium – Abstract

10:30-11:00 Coffe/Tea

Machine Learning

Chair: Antonio de la Vega de León

11:00-11:30 Full Modification Control over Retrosynthetic Routes for Guided Optimization of Lead Structures. Uschi Dolfus University of Hamburg – Abstract
11:30-12:00 Beyond Balanced Accuracy: Balanced Matthews’ Correlation Coefficient. Sébastien Guesné Lhasa Limited – Abstract

12:00-13:45 Buffet lunch

Posters and exhibition

Property Prediction

Chair: Peter Ertl

13:45-14:15 Partial Charge Prediction and Pattern Extraction from a AttentiveFP Graph Neural Network. Marc Lehner ETH Zürich – Abstract
14:15-14:45 Leveraging Large-scale in silico ADMET Predictions to Estimate Small Molecule Developability. Maximilian Beckers Novartis Institutes for Biomedical Research – Abstract
14:45-15:15 Integrating Heterogeneous Assay Data for ML-based ADME Prediction. Moritz Walter Boehringer Ingelheim – Abstract

15:15-15:45 Coffee/Tea

Virtual Screening

Chair: Gerard van Westen

15:45-16:15 Efficient Structure-based Virtual Screening of Ultra-large Enumerated Chemical Spaces using macHine leArning booSTEd dockiNg (HASTEN). Tuomo Kalliokoski Orion Pharma – Abstract
16:15-16:45 Virtual Screening of Virtual Libraries using a Genetic Algorithm. Rajarshi Guha Vertex Pharmaceuticals – Abstract

17:30 Coaches to Kelham Island


Kelham Island Tour and Drinks Reception


Conference Dinner – The Mowbray

Sponsored by

NextMove SoftwareChemaxon CDD


Coaches to The Edge