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intconfchemstr.social.edu.nl.ap.brid.gy
ICCS
@intconfchemstr.social.edu.nl.ap.brid.gy
This is the official account of the International Conference on Chemical Structures, traditionally held in Noordwijkerhout in The Netherlands.

[bridged from https://social.edu.nl/@intconfchemstr on the fediverse by https://fed.brid.gy/ ]
and don't forget to cite the DOI for those that have them
June 6, 2025 at 5:28 PM
and there we are! the final #iccs2025 talk!

Philipp Janssen (https://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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June 5, 2025 at 10:28 AM
the third talk is by Niklas Piet Doering (https://orcid.org/0009-0004-8238-2985) from Freie Universität Berlin, with a talk about "MDPath: Unraveling Allosteric Communication Pathways through Molecular Dynamics Simulations"

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June 5, 2025 at 10:00 AM
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"

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June 5, 2025 at 9:31 AM
now talking the floor is Domen Pregeljc (https://orcid.org/0009-0009-6310-904X) from ETH Zurich on "Advancing free-energy calculations by combining multiscale modeling and multistate enhanced sampling"

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June 5, 2025 at 7:54 AM
and this session was concluded by a talk by James Webster (https://orcid.org/0000-0002-7014-6350) of University of Dundee, on "Modernising the Reaction Vector Framework: From Legacy Code to Validated Synthesis"

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June 5, 2025 at 7:49 AM
the third talk was by Bernardo de Souza from FACCTs GmbH on "Validating the prediction of lowest-energy tautomers and conformers against experimental techniques"

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June 5, 2025 at 7:48 AM
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"

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June 5, 2025 at 7:44 AM
next speaker is Leon Moritz Obendorf (https://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"

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June 5, 2025 at 7:36 AM
and the final talk before the coffee break was by Luke Rossen (https://orcid.org/0009-0008-4942-0360) from the Eindhoven University of Technology on "Scaffold Hopping with Generative Reinforcement Learning"

#iccs2025
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June 5, 2025 at 7:24 AM
the second talk yesterday was given by Rafał Adam Bachorz from Simulations Plus on :Navigating Synthon Space: Property-Driven Molecular Optimization for Pharmacokinetics"

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June 5, 2025 at 7:23 AM
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"

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June 5, 2025 at 7:02 AM