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Journal of Cheminformatics|April 17, 2025
The pucke.rs toolkit to facilitate sampling the conformational space of biomolecular monomersJérôme Rihon, Sten Reynders, Vitor Bernardes Pinheiro, et al.Journal of Cheminformatics|March 11, 2025
Accelerating the inference of string generation-based chemical reaction models for industrial applicationsMikhail Andronov, Natalia Andronova, Michael Wand, et al.Journal of Cheminformatics|March 25, 2025
Large language models open new way of AI-assisted molecule design for chemistsShoichi Ishida, Tomohiro Sato, Teruki Honma, et al.Journal of Cheminformatics|March 22, 2025
An interpretable deep geometric learning model to predict the effects of mutations on protein-protein interactions using large-scale protein language modelCaiya Zhang, Yan Sun, Pingzhao HuJournal of Cheminformatics|February 26, 2025
DrugDiff: small molecule diffusion model with flexible guidance towards molecular propertiesMarie Oestreich, Erinc Merdivan, Michael Lee, et al.Journal of Cheminformatics|March 5, 2025
Achieving well-informed decision-making in drug discovery: a comprehensive calibration study using neural network-based structure-activity modelsHannah Rosa Friesacher, Ola Engkvist, Lewis Mervin, et al.Journal of Cheminformatics|May 30, 2024
Identifying uncertainty in physical-chemical property estimation with IFSQSARTrevor N Brown, Alessandro Sangion, Jon A ArnotJournal of Cheminformatics|June 7, 2024
PUResNetV2.0: a deep learning model leveraging sparse representation for improved ligand binding site predictionKandel Jeevan, Shrestha Palistha, Hilal Tayara, et al.Journal of Cheminformatics|May 28, 2024
Solvent flashcards: a visualisation tool for sustainable chemistryJoseph Heeley, Samuel Boobier, Jonathan D HirstJournal of Cheminformatics|July 15, 2024
Ualign: pushing the limit of template-free retrosynthesis prediction with unsupervised SMILES alignmentKaipeng Zeng, Bo Yang, Xin Zhao, et al.Pageof 137