Conference Programme

9:00-10:45

Registration, with Coffee/Tea available from 10:30

10:45-11:00

Welcome

De Novo Design

Chair: Garrett Morris

11:00-11:30

An in-silico Benchmarking Platform for Generative de novo Drug Design. James Webster Evotec – Abstract

11:30-12:00

Fragmenstein: Stitching Compounds Together. Matteo P. Ferla University of Oxford – Abstract

12:00-12:30

DrugEx: Deep Learning for de novo Drug Design – A Case for A2B Selective Ligands. Sohvi Luukkonen University of Leiden – Abstract Slides

12:30-14:00

Sit-down lunch

Poster set-up and exhibition

Open Science

Chair: Barbara Zdrazil

14:00-14:30

Resolving Code Names to Structures from the Medicinal Chemistry Literature: Not as FAIR as it Should Be. Roxanna-Maria Rujan Medicines Discovery Catapult. – Abstract Slides

14:30-15:00

QSPRpred: A Flexible and Open Quantitative Structure-Property Relationship Modelling Tool. Helle W. van den Maagdenberg University of Leiden – Abstract Slides

15:00-15:30

PKSmart: An Open-Source Computational Model to Predict in vivo Pharmacokinetics of Small Molecules. Srjit Seal University of Cambridge – Abstract

15:30-16:00

Coffee/Tea

Chemical Space

Chair: Matthias Rarey

16:00-16:30

Illuminating the Chemical Space of Untargeted Proteins. Maria J. Falaguera EMBL-EBI – Abstract Slides

16:30-17:00

Handling Large Chemical Spaces in Structure-Based Drug Design. Noel M. O’Boyle Sosei Heptares – Abstract Slides

17:00-17:30

Coverage Score: A Model Agnostic Method to Efficiently Explore Chemical Space. Daniel J Woodward Exscientia – Abstract Slides

18:30-late

Drinks reception, Buffet supper, Posters and exhibition

Sponsored by

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

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