and don't forget to cite the DOI for those that have them

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?"

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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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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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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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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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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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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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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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"

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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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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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