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ICCS

@intconfchemstr.social.edu.nl.ap.brid.gy
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This is the official account of the International Conference on Chemical Structures, traditionally held in Noordwijkerhout in The Netherlands. [bridged from social.edu.nl/@intconfchemstr on the fediverse by fed.brid.gy ]

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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 21/10/2026
in the background, we have started working on the next ICCS conference, to be held in 2028 Just that you know we haven't forgotten about you! #cheminformatics #ICCS2028
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 26/09/2026
the 4th paper of the #iccs2025 collection was published this summer: "Transformers for molecular property prediction: domain adaptation efficiently improves performance" doi.org/10.1186/s13321-026-01252-z #deepLearning #transformer #chembl #qspr […] [Original post on social.edu.nl]
Figure 1: Data summary and distributions of the seven investigated ADME endpoints. The boxplots are shown per histogram to highlight the location of the different quartiles and datapoints that would be seen as outliers. The plots with two distributions show the presence of censored labels which are not suitable for being used directly in a regression model. Therefore, the two distributions show the original data (blue) and the actual data (orange) used during evaluation
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 15/06/2026
@scroeser hi, we're a academic conference, held once every three years (well, covid aside, when it was every 4 years). Last year, our hashtag was #iccs2025 and there has been some activity (not a lot yet). We also note that some people who were active went to different platforms, like LinkedIn
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 20/05/2026
the third paper in the #iccs2025 collection is out: doi.org/10.1186/s13321-026-01203-8 "GRIPHIN: grids of pharmacophore interaction fields for affinity prediction" "We investigate whether a purely pharmacophoric representation of the protein pocket is […] [Original post on social.edu.nl]
Figure 1 from the article. It shows a scheme of the methodology, with three protein structures with various aspects highlighted.
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 25/04/2026
the second paper in the #iccs2025 collection is also out! doi.org/10.1186/s13321-026-01175-9 "ProQSAR: A modular and reproducible framework for small-data QSAR modeling with fit-and-use models" "ProQSAR composes interchangeable modules for standardization, feature generation, splitting […]
social.edu.nl
Original post on social.edu.nl
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 16/04/2026
the first paper in the #iccs2025 collection in the Journal of Cheminformatics is now out! "ANNalog: generation of MedChem-similar molecules" doi.org/10.1186/s13321-026-01186-6 "ANNalog has the ability to produce structurally similar analogues involving minor modifications, such as […]
social.edu.nl
Original post on social.edu.nl
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 13/04/2026
we're eagerly waiting for the first 3 papers in the #iccs2025 collection in the Journal of Cheminformatics to appear online! #cheminformatics #openaccess
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 22/03/2026
Two papers for the ICCS Collection in the Journal of Cheminformatics have been tagged as accepted now. With another 4 under review, and at least one more paper to be submitted. The deadline was extended one last time. But we are looking forward to a nice collection of work presented at the ICCS […]
social.edu.nl
Original post on social.edu.nl
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 29/11/2025
RE: mathstodon.xyz/@rg9119/115630316407… a bit of history of our field
mathstodon.xyz
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 29/11/2025
The submission deadline for the ICCS Collection in the Journal of Cheminformatics will be extended to March 1. We currently have four papers under review and expect at 2 more submissions. link.springer.com/collections/jcfce… #cheminformatics #iccs2025
link.springer.com
Research from the 13th International Conference on Chemical Structures
The 13th International Conference on Chemical Structures (ICCS 2025) will take place on June 1-5, 2025, in Noordwijkerhout, The Netherlands, where it has been ...
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 02/08/2025
six #ICCS2025 posters can now be download from our website at iccs-nl.org/posters
iccs-nl.org
Posters – ICCS
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 21/06/2025
fediwalls are a thing! just 3 weeks too late for #ICCS2025
A fediwall for #ICCS2025, two other tags, and this account. It shows posts with those tags, e.g. from @dalke@toots.nu and @egonw@social.edu.nl
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Reposted by ICCS
Egon Willighagen @egonw.social.edu.nl.ap.brid.gy · 08/06/2025
I wanted to blog more, but there was too busy during the day. So, I have so far only this: chem-bla-ics.linkedchemistry.info/2… #iccs2025
github.com
ICCS2025: back in Noordwijkerhout
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.
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 06/06/2025
and don't forget to cite the DOI for those that have them
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 06/06/2025
if you missed the #ICCS2025, you can catch up with the slidedeck and poster PDFs that presenters have made available online, and counting: - 1 presentation: iccs-nl.org/general-information/sci… - 4 posters: iccs-nl.org/posters
iccs-nl.org
Scientific program – ICCS
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 05/06/2025
the next International Conference on Chemical Structures, edition 14, will be held in the week of June 11-15 2028! #ICCS2025 #ICCS2028
Photo of Gerard van Westen on stage and the "Save the Date!" slide announcing ICCS 2028, from June 11th to June 15th and the hashtag for that meeting: #ICCS2028
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 05/06/2025
and there we are! the final #ICCS2025 talk! Philipp Janssen (orcid.org/0000-0003-3223-9182) of University of Münster is answering in his talk "How unsociable is the fragment space, and can we do better?"
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 05/06/2025
the third talk is by Niklas Piet Doering (orcid.org/0009-0004-8238-2985) from Freie Universität Berlin, with a talk about "MDPath: Unraveling Allosteric Communication Pathways through Molecular Dynamics Simulations" #ICCS2025
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 05/06/2025
we continue with Andreas Göller from Bayer AG, with the talk "Quantum Mechanics for Ligand Design, Binding Affinities, Toxicity Risk and Process Chemistry: Successes and Obstacles" #ICCS2025
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 05/06/2025
the last session has just started. First presentation is by Henriette Willems (orcid.org/0000-0001-7196-5975) from the University of Cambridge, with her talk "How useful are protein folding tools for drug design?" #ICCS2025
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 05/06/2025
now talking the floor is Domen Pregeljc (orcid.org/0009-0009-6310-904X) from ETH Zurich on "Advancing free-energy calculations by combining multiscale modeling and multistate enhanced sampling" #ICCS2025
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 05/06/2025
and this session was concluded by a talk by James Webster (orcid.org/0000-0002-7014-6350) of University of Dundee, on "Modernising the Reaction Vector Framework: From Legacy Code to Validated Synthesis" #ICCS2025
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 05/06/2025
the third talk was by Bernardo de Souza from FACCTs GmbH on "Validating the prediction of lowest-energy tautomers and conformers against experimental techniques" #ICCS2025
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 05/06/2025
the second talk in this session was Andrius Bernatavicius from Leiden University, with the talk title: "Docking-based geometric graph models for kinase-ligand affinity prediction" #ICCS2025
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 05/06/2025
yesterday, after the coffee break, we had four talks. The session was kicked of by John Wilkinson Mayfield (orcid.org/0000-0001-7730-2646) of NextMove Software showing even faster substructure search on billion-sized compound sets in "Honey, I shrunk the database: Making multi-billion […]
social.edu.nl
Original post on social.edu.nl
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 05/06/2025
next speaker is Leon Moritz Obendorf (orcid.org/0000-0002-5641-4961) from the Freie Universität Berlin. This talk has the title: "AI and MD-aided computational docking pipeline to elucidate TGF-beta type l receptor & signaling mediator interaction" #ICCS2025
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 05/06/2025
and the final talk before the coffee break was by Luke Rossen (orcid.org/0009-0008-4942-0360) from the Eindhoven University of Technology on "Scaffold Hopping with Generative Reinforcement Learning" #ICCS2025
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 05/06/2025
the second talk yesterday was given by Rafał Adam Bachorz from Simulations Plus on :Navigating Synthon Space: Property-Driven Molecular Optimization for Pharmacokinetics" #ICCS2025
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 05/06/2025
Yesterday, the first session had three talks, starting with Afnan Sultan (orcid.org/0009-0000-6126-7153) from Saarland University with the talk: "Transformers for molecular property prediction: Domain adaptation efficiently improves performance" #ICCS2025
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 05/06/2025
the second speaker is Lisa Sophie Kersten from Heinrich Heine University with the talk"Computational Challenges in Modeling Metal-Binding Sites in Proteins: A Multiscale Approach to Copper-Ligand Interactions in the Plant Receptor ETR1" #ICCS2025
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 05/06/2025
Thursday morning is the last stretch of the meeting. First speaker is Antoine Michel Lauder Lacour (orcid.org/0000-0002-0051-8710) from Saarland University. The title of his talk is "DockM8: All-in-One Open-Source Platform for Consensus Virtual Drug Screening" #ICCS2025
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 05/06/2025
yesterday, we did not manager to put up the presenter names and talk titles, but we'll do so shortly. and in the afternoon, we had out social event, so you did not miss many.
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 04/06/2025
where the sessions on Monday and yesterday morning were about "Artificial Intelligence, Machine Learning, and QSAR", yesterday afternoon was about "New Modalities and Large Chemical Data Sets" Today's two sessions are about the third #ICCS2025 theme: "Advanced Cheminformatics Techniques"
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 03/06/2025
the final talk today is by Torben Gutermuth (orcid.org/0000-0002-9304-8251) of University of Hamburg, with the talk: "StrAcTable – Combining Structural and Bioactivity Data with Atomic Precision for Protein-Ligand Complex Datasets" #ICCS2025
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 03/06/2025
now speaking is Christoph Steinbeck (orcid.org/0000-0001-6966-0814) from Friedrich-Schiller-University Jena: "COCONUT 2.0: A Comprehensive Improved Open Database for Natural Products Research" His slides can be found at […]
social.edu.nl
Original post on social.edu.nl
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 03/06/2025
second speaker is Modest von Korff (orcid.org/0000-0002-2549-8672) from Alipheron AG. The title of the talk is "Benchmarking Searching in Combinatorial Spaces with the Approved Drug Space" #ICCS2025
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 03/06/2025
third session today starts with a presentation by Olga Tarkhanova (orcid.org/0000-0003-1880-2872) from Chemspace LLC: "A Workflow Pairing Rational and Computational PROTACs Design Yields a Novel BRD4 Degrader" #ICCS2025
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 03/06/2025
second talk is given by Aya Abdelbaky from Pangea Bio, with the title "SpectruMS: A Multi-modal Foundation Model for Better Generalizability on Tandem MS2 Data" #ICCS2025
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 03/06/2025
the second session now starts with the talk "Discovery of Novel CYP19A1 Inhibitors Using Machine Learning-Driven Virtual Screening and Structure-Based Approaches", by Sijie Liu (orcid.org/0000-0001-8834-3881) from the Freie Universität Berlin #ICCS2025
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 03/06/2025
third speaker before the coffee break is Pavel Polishchuk (orcid.org/0000-0001-5088-8149, github.com/ci-lab-cz, and github.com/DrrDom) from Palacky University, with the talk: "CACHE Challenge #1: Searching for Hit Molecules in Ultra-Large Chemical Libraries Guided By De […]
social.edu.nl
Original post on social.edu.nl
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 03/06/2025
the second speaker is Johannes Kaminski (xx) from University of Münster: "Visualization and Clustering of Ultra-Large Chemical Space" #ICCS2025
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 03/06/2025
The first session this morning is opened by the talk "Exploration of Synthesis Space by Application of Evolutionary Strategies" by Emma Sarah Armstrong from the University of Sheffield #ICCS2025
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 02/06/2025
the last talk today is by Bola Khalil (Leiden University and Johnson&Johnson, orcid.org/0000-0002-9137-992X, github.com/bolak92): "Quantifying the Unknown: A Comparative Study of Deep Learning-Based Uncertainty Quantification Methods for Bioactivity Assessment" (after this we […]
social.edu.nl
Original post on social.edu.nl
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 02/06/2025
third speaker is Christoph Riplinger (FACCTs GmbH, orcid.org/0000-0002-0166-6272): "High-accuracy QM in life sciences: From drug properties to binding modes" #ICCS2025
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 02/06/2025
now speaking is Valerij Talagayev (Freie Universitaet Berlin, github.com/talagayev): "OpenMMDL – Simplifying the Complex: Building, Simulating, and Analyzing Protein–Ligand Systems in OpenMM" #ICCS2025
github.com
talagayev - Overview
PhD student @wolberlab . talagayev has 22 repositories available. Follow their code on GitHub.
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 02/06/2025
The third Monday session just started with Linde Schoenmaker (Leiden University, orcid.org/0000-0001-9879-1004) about "Towards experiment-aware bioactivity model(er)s" #ICCS2025
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 02/06/2025
the final speaker this morning is Kostiantyn Chernichenko (J&J Innovative Medicine, orcid.org/0000-0002-6425-5075): "ADMET modelling with a quantum chemically pretrained Graphormer. Beyond benchmarking results" #ICCS2025
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 02/06/2025
the second speaker is Raquel Parrondo-Pizarro (orcid.org/0009-0006-8208-7438), with the talk "Refined ADME Profiles for ATC Drug Classes" #ICCS2025
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 02/06/2025
we're back from the coffee break, with Terence Egbelo (University of Sheffield) now speaking about "Improving Target-Adverse Event Association Prediction by Mitigating Topological Imbalance in Knowledge Graphs" #ICCS2025
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ICCS @intconfchemstr.social.edu.nl.ap.brid.gy · 02/06/2025
final speaker before the coffee break is David LeBard (orcid.org/0000-0002-0979-800X) from OpenEye: "Drugging the undruggable: A highly accurate method for detecting and ranking cryptic pockets" #ICCS2025
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