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Journal of Cheminformatics|April 24, 2021
Extended similarity indices: the benefits of comparing more than two objects simultaneously. Part 2: speed, consistency, diversity selectionRamón Alain Miranda-Quintana, Anita Rácz, Dávid Bajusz, et al.Journal of Cheminformatics|April 24, 2021
Extended similarity indices: the benefits of comparing more than two objects simultaneously. Part 1: Theory and characteristics<sup>†</sup>Ramón Alain Miranda-Quintana, Dávid Bajusz, Anita Rácz, et al.Journal of Cheminformatics|August 8, 2025
Nanodesigner: resolving the complex-CDR interdependency with iterative refinementMelissa Maria Rios Zertuche, Şenay Kafkas, Dominik Renn, et al.Journal of Cheminformatics|August 7, 2025
From molecules to data: the emerging impact of chemoinformatics in chemistryAnup Basnet Chetry, Keisuke OhtoJournal of Cheminformatics|November 11, 2025
HighFold-MeD: a Rosetta distillation model to accelerate structure prediction of cyclic peptides with backbone N-methylation and D-amino acidsZhigang Cao, Sen Cao, Linghong Wang, et al.Journal of Cheminformatics|October 29, 2025
HTA - An open-source software for assigning head and tail positions to monomer SMILES in polymerization reactionsBrenda de Souza Ferrari, Ronaldo Giro, Mathias B SteinerJournal of Cheminformatics|July 21, 2025
Benchmarking ML in ADMET predictions: the practical impact of feature representations in ligand-based modelsGintautas Kamuntavičius, Tanya Paquet, Orestis Bastas, et al.Journal of Cheminformatics|July 24, 2025
HERGAI: an artificial intelligence tool for structure-based prediction of hERG inhibitorsViet-Khoa Tran-Nguyen, Ulrick Fineddie Randriharimanamizara, Olivier TaboureauJournal of Cheminformatics|July 22, 2025
The topology of molecular representations and its influence on machine learning performanceFlorian Rottach, Sebastian Schieferdecker, Carsten EickhoffJournal of Cheminformatics|July 7, 2025
The development of the generative adversarial supporting vector machine for molecular property generationQing LuPageof 137