Please note: Conference registration will open at 9am and presentations will begin at 11am. The conference will close with the conference dinner 12.30-2pm on 21st June.
Please see the confirmed papers below. The final conference programme will be confirmed in due course.
| Confirmed Attendees & Titles of Paper | |
| Adele Hardie | A World of Probabilities: An sMD/MSM Approach for Rational Design of Allosteric Modulators |
| Aras Asaad | Persistence homological statistical summaries for ligand-based virtual screening |
| Benoit Baillif | Applying atomistic neural networks to bias conformer ensembles towards bioactive-like conformations |
| Dan Woodward | Coverage Score: A Model Agnostic Method to Efficiently Explore Chemical Space |
| David Palmer | Simultaneous Entropy, Enthalpy and Free Energy Prediction using a Physics-Informed Neural Network and Multi-task Learning |
| Lauren Reid | SARkush®: Automated Markush-like structure generation using matched pairs and generic atom scaffolds |
| Helle van den Maagdenberg | QSPRpred: a Flexible and Open Quantitative Structure-Property Relationship Modelling Tool |
| Henriette Willems | PI5P4K subtype-selective inhibitors: three binding modes from one privileged motif |
| James Webster | An in-silico benchmarking platform for generative de novo drug design |
| Marc Lehner | Partial Charge Prediction and Pattern Extraction from a AttentiveFP Graph Neural Network |
| Maria J Falaguera | Illuminating the Chemical Space of Untargeted Proteins |
| Matteo Ferla | Fragmenstein: stitching compounds together |
| Maximilian Beckers | Prediction of small molecule developability using large-scale in silico ADMET models |
| Moritz Walter | Integrating heterogeneous assay data for ML-based ADME prediction |
| Noel O’Boyle | Handling large chemical spaces in Structure-Based Drug Design |
| Rajarshi Guha | Virtual Screening of Virtual Libraries using a Genetic Algorithm |
| Richard Gowers | The Open Free Energy Consortium: Alchemistry for everyone |
| Richard Sherhod | Glolloc: a global-local mixture of experts model and its application to small molecule drug discovery |
| Roger Sayle | FNGRPRNTS: Processing just the bits you need, and none of the 1s you don’t. |
| Roxana-Maria Rujan | Resolving code names to structures from the medicinal chemistry literature: not as FAIR as it should be |
| Samuel Genheden | AiZynthFinder: developments and learnings from three years of industrial application |
| Sébastien Guesné | Beyond balanced accuracy: balanced Matthews’ correlation coefficient. |
| Sohvi Luukkonen | DrugEx: deep learning for de novo drug design — a case for A2B selective ligands |
| Srijit Seal | PKSmart: An Open-Source Computational Model to Predict in vivo Pharmacokinetics of Small Molecules |
| Tuomo Kalliokoski | Efficient structure-based virtual screening of ultra-large enumerated chemical spaces using macHine leArning booSTEd dockiNg (HASTEN) |
| Uschi Dolfus | Full modification control over retrosynthetic routes for guided optimization of lead structures |
