Conference Programme

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