PhD student @wolberlab . talagayev has 22 repositories available. Follow their code on GitHub.

​DockM8 is an all-in-one open-source Structure-Based Virtual Screening workflow based on consensus docking. It handles library preparation, docking, clustering of docking poses, rescoring and consensus ranking.

In recognition of her pioneering research in chemical structure analysis, visionary educational leadership, and enduring dedication to advancing scientific collaboration, Professor Val Gillet has been awarded the 2025 Mike Lynch Award by the Trustees of the CSA Trust. The Trustees are proud to honor Professor Gillet for her outstanding and innovative contributions to the field of Chemoinformatics. Her influential body of work – widely cited and highly regarded – has shaped the Chemoinformatics landscape and driven progress in pharmaceutical research and development. In parallel with her research achievements, Professor Gillet has played a central role in building and refining the Chemoinformatics educational program at the University of Sheffield. Under her supervision, the program has earned international recognition as a hub of excellence for research and training. She is also co-author of a foundational textbook that remains a key reference in the field. Beyond her academic accomplishments, Professor Gillet has been instrumental in fostering collaboration and visibility within Chemoinformatics. Her longstanding support of the Cheminformatics Conference in Sheffield and the International Conference on Chemical Structures in Noordwijkerhout has helped elevate them to the field’s most prominent international gatherings. Val Gillet is a Professor of Chemoinformatics at the University of Sheffield, where she leads the Chemoinformatics Research Group within School of Information, Journalism and Communication. https://www.linkedin.com/in/val-gillet-15a60429/ https://www.sheffield.ac.uk/ijc/people/val-gillet The CSA Trust is an internationally recognized, registered charity that promotes education, research, and development in fields related to chemical structures and cheminformatics. ### Share this: * Click to share on X (Opens in new window) X * Click to share on Facebook (Opens in new window) Facebook * Like Loading... ### _Related_

This week the 13th International Conference on Chemical Structures took place (see also this Scholia overview or this overview of the full ICCS history). This is the conference I first joined 20 years ago as a PhD student presenting a poster (see these past blog posts). Of course, I am actually co-organizer nowadays (actually, co-treasurer). Organizing a meeting with just over 200 participants, and I like to thank Gerard and Willem in particular, but also Pieter, Marcus, Frank, Jenke, and Frans Koeman who has helped us during the past three events. The meeting started, as usual, wth the CSA Trust Mike Lynch Award, this year awarded to Prof. Val Gillet (see also this press release). This time, there where the following themes, where the first was by far the most dominant theme: * Artificial Intelligence, Machine Learning, and QSAR (five sessions) * New Modalities and Large Chemical Data Sets (one session) * Advanced Cheminformatics Techniques (two sessions) * Integrative Structure-Based Drug Design (two sessions) My contribution this time was a poster for the VHP4Safety project, but more about that later. Like last time, I have been annotating speakers with identifier and accounts, if they provided those: As you can see, it also includes PDFs, for both talks and posters. At the time of writing, I collected PDFs of two presentations and five posters. Additions are still most welcome, ideally with DOI, so that they can be cited (doi:10.5281/zenodo.15494630, doi:10.13140/RG.2.2.27441.90720 doi:10.5281/zenodo.15614295, and doi:10.13140/RG.2.2.36774.23365)! Finally, I like to remind everyone that there is again a proceedings collection in the Journal of Cheminformatics, and presenters of oral and poster presentations are invited to submit their presented work to this collection.