| 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 Slides |
| 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 Slides |
| 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 Slides |
| 14:45-15:15 | Integrating Heterogeneous Assay Data for ML-based ADME Prediction. Moritz Walter Boehringer Ingelheim – Abstract Slides |
| 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 |
| 18:00 |
Kelham Island Tour and Drinks Reception |
| 19:30 |
Conference Dinner – The Mowbray Sponsored by
|
| 22:30 |
Coaches to The Edge |
