The Sheffield Conference on Cheminformatics is always one of the highlights of the calendar, it will be held at The Edge, University of Sheffield, UK, Monday 19th – Wednesday 21st June, 2023. https://cisrg.shef.ac.uk/shef2023/.
As usual a great lineup of speakers
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
