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Journal of Cheminformatics|April 4, 2026
Constructing and characterizing trillion-scale combinatorial chemical libraryJiaqi Su, Fu V Song, Dawei Huang, et al.Journal of Cheminformatics|June 3, 2026
Chemical space visualization at scale: a survey of end-to-end pipelines and dataset-size archetypesMaha M AlShammari, Moayad Alnammi, Moataz AhmedJournal of Cheminformatics|June 11, 2026
Determination of bonding radii from small-molecule crystal structuresEglė Šidlauskaitė, Andrius Merkys, Antanas Vaitkus, et al.Journal of Cheminformatics|May 20, 2026
Novel molecular design via a scaffold-aware transformer with multi-scale attention mechanismsJunyoung Park, Sunyong YooJournal of Cheminformatics|May 29, 2026
Towards the design of artificial sensing materials via quantum-informed explainable AILi Chen, Leonardo Medrano Sandonas, Shirong Huang, et al.Journal of Cheminformatics|February 17, 2022
Reproducible untargeted metabolomics workflow for exhaustive MS2 data acquisition of MS1 featuresMiao Yu, Georgia Dolios, Lauren PetrickJournal of Cheminformatics|April 28, 2026
LEP-AD: language embedding of proteins and attention to drugs predicts drug-target interactionsReem Alsulami, Robert Lehmann, Anuj Daga, et al.Journal of Cheminformatics|May 12, 2026
De novo design of anticancer 4-thiazolidinone derivatives: a generative framework shaped by activity cliffsTomasz Szostek, Maciej Wiśniewski, Davide Ballabio, et al.Journal of Cheminformatics|May 8, 2026
Scaffold-based evaluation metrics for fair comparison of molecular generatorsValeriia Fil, Remco L Van Den Broek, Martin Šícho, et al.Journal of Cheminformatics|April 23, 2026
Predicting enzyme-compound associations for enzyme-catalysed reactionsLiam Brydon-Brown, Gillian Dobbie, Katerina Taškova, et al.Pageof 137