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Keywords = textualized binding interaction

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20 pages, 7231 KB  
Article
Systematic Exploration of Small-Molecule Binding via a Large Language Model Trained on Textualized Protein–Ligand Interactions
by Taeseob Lee, Heehoon Jung, Ahnjae Jung, JaeWoong Min, Jong Hui Hong, Bin Claire Zhang and Jongsun Jung
Molecules 2025, 30(23), 4516; https://doi.org/10.3390/molecules30234516 - 22 Nov 2025
Viewed by 819
Abstract
Emergent Large Language Models (LLMs) show impressive capabilities in performing a wide range of tasks. These models can be harnessed for biophysical use as well. The main challenge in this endeavor lies in transforming 3D chemical data into 1D language-like data. We developed [...] Read more.
Emergent Large Language Models (LLMs) show impressive capabilities in performing a wide range of tasks. These models can be harnessed for biophysical use as well. The main challenge in this endeavor lies in transforming 3D chemical data into 1D language-like data. We developed a method to transform molecular data into language-like data and tokenize it for LLM use in a biophysical context. We then trained a model and validated it with a known protein–ligand complex. Using the pre-trained result, the model can assess the chemical properties of targets, detect shared binding properties and structures, and reveal related drugs. The model and the synthetic language to describe binding interactions uncovered novel protein–protein networks influenced by ligands, indicating functionally related yet previously unreported interactions. Full article
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38 pages, 10536 KB  
Article
The Invisible Museum: A User-Centric Platform for Creating Virtual 3D Exhibitions with VR Support
by Emmanouil Zidianakis, Nikolaos Partarakis, Stavroula Ntoa, Antonis Dimopoulos, Stella Kopidaki, Anastasia Ntagianta, Emmanouil Ntafotis, Aldo Xhako, Zacharias Pervolarakis, Eirini Kontaki, Ioanna Zidianaki, Andreas Michelakis, Michalis Foukarakis and Constantine Stephanidis
Electronics 2021, 10(3), 363; https://doi.org/10.3390/electronics10030363 - 2 Feb 2021
Cited by 87 | Viewed by 15793
Abstract
With the ever-advancing availability of digitized museum artifacts, the question of how to make the vast collection of exhibits accessible and explorable beyond what museums traditionally offer via their websites and exposed databases has recently gained increased attention. This research work introduces the [...] Read more.
With the ever-advancing availability of digitized museum artifacts, the question of how to make the vast collection of exhibits accessible and explorable beyond what museums traditionally offer via their websites and exposed databases has recently gained increased attention. This research work introduces the Invisible Museum: a user-centric platform that allows users to create interactive and immersive virtual 3D/VR exhibitions using a unified collaborative authoring environment. The platform itself was designed following a Human-Centered Design approach, with the active participation of museum curators and end-users. Content representation adheres to domain standards such as International Committee for Documentation of the International Council of Museums (CIDOC-CRM) and the Europeana Data Model and exploits state-of-the-art deep learning technologies to assist the curators by generating ontology bindings for textual data. The platform enables the formulation and semantic representation of narratives that guide storytelling experiences and bind the presented artifacts with their socio-historic context. Main contributions are pertinent to the fields of (a) user-designed dynamic virtual exhibitions, (b) personalized suggestions and exhibition tours, (c) visualization in web-based 3D/VR technologies, and (d) immersive navigation and interaction. The Invisible Museum has been evaluated using a combination of different methodologies, ensuring the delivery of a high-quality user experience, leading to valuable lessons learned, which are discussed in the article. Full article
(This article belongs to the Section Computer Science & Engineering)
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