Call for papers

The Molecular Graphics and Modelling Society and the Chemical Structure Association Trust announce the Ninth Joint Sheffield Conference on Chemoinformatics (#shef2023) to be held at The Edge, University of Sheffield, UK, Monday 19 – Wednesday 21  June, 2023.

Offers of papers are welcomed on new developments in all aspects of chemoinformatics, with possible topics including:

  • Novel ML and AI applications including deep learning, sparse feature and modelling methods, model validation, better benchmarks, novel architectures;
  • Novel data analysis and visualisation techniques, augmented and virtual reality;
  • Computational lead identification and optimisation, e.g., virtual screening, docking, structure-activity methods; drug-target interaction (DTI) models;
  • ADME and toxicology modelling;
  • de novo design, generative models, fragment-based design; 
  • Reaction informatics e.g., (retro)synthetic analysis, reaction conditions and reaction protocol prediction;
  • Networks – chemical biology networks, drug repurposing, Semantic Web and knowledge graphs, informatics analysis of biological signals, sparse analysis of large omics data sets;
  • Materials science informatics, e.g., modelling and AI applications, surface analysis;
  • New technologies, e.g., lab automation, cloud computing, graph databases, energy-efficient approaches and new hardware;
  • Text mining of the patent and journal literature;
  • Navigating chemical space and ultra-large chemical libraries;
  • Chemistry databases and their accessibility, Cheminformatics APIs, toolkits, open source software, workflows and reproducibility, open and FAIR data;
  • Molecular modelling, molecular dynamics, Monte Carlo methods, Free Energy Perturbation, RBFE and ABFE for protein-ligand systems, coarse-grained models; quantum mechanical methods, including AI/ML methods;
  • Structure-based methods including conformation generation methods.

We also welcome case studies incorporating practical experience of any of the above.

The programme will have space for ca. two dozen oral presentations, and there will also be extensive opportunities for poster presentations.  

The deadline for abstract submission is 3rd February 2023. Please submit your abstract here.

Submissions will be selected for oral or poster presentation by the Programme Committee, with notification of acceptance by 10th March 2023.  In selecting papers for oral presentation, the Committee will seek to achieve a balance between the various areas of the subject and between new methodologies and successful applications of existing techniques.

Further details of the conference, including registration information and opportunities for sponsorship and participation in the conference exhibition, will be posted as they become available on the conference website at https://cisrg.shef.ac.uk/shef2023/