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Journal of cheminformatics

Showing results (311-320 of 1,439) with videos related to

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Journal of Cheminformatics|December 22, 2023
Applying atomistic neural networks to bias conformer ensembles towards bioactive-like conformationsBenoit Baillif, Jason Cole, Ilenia Giangreco, et al.
Journal of Cheminformatics|December 14, 2023
AI-driven molecular generation of not-patented pharmaceutical compounds using world open patent dataYugo Shimizu, Masateru Ohta, Shoichi Ishida, et al.
Journal of Cheminformatics|January 18, 2024
IDSL_MINT: a deep learning framework to predict molecular fingerprints from mass spectraSadjad Fakouri Baygi, Dinesh Kumar Barupal
Journal of Cheminformatics|March 15, 2024
Learnt representations of proteins can be used for accurate prediction of small molecule binding sites on experimentally determined and predicted protein structuresAnna Carbery, Martin Buttenschoen, Rachael Skyner, et al.
Journal of Cheminformatics|February 16, 2024
POSEIDON: Peptidic Objects SEquence-based Interaction with cellular DOmaiNs: a new database and predictorAntónio J Preto, Ana B Caniceiro, Francisco Duarte, et al.
Journal of Cheminformatics|February 16, 2024
Simultaneously improving accuracy and computational cost under parametric constraints in materials property prediction tasksVishu Gupta, Youjia Li, Alec Peltekian, et al.
Journal of Cheminformatics|March 1, 2024
Improving chemical reaction yield prediction using pre-trained graph neural networksJongmin Han, Youngchun Kwon, Youn-Suk Choi, et al.
Journal of Cheminformatics|February 27, 2024
Preventing lipophilic aggregation in cosolvent molecular dynamics simulations with hydrophobic probes using Plumed Automatic Restraining Tool (PART)Olivier Beyens, Hans De Winter
Journal of Cheminformatics|April 4, 2024
Using test-time augmentation to investigate explainable AI: inconsistencies between method, model and human intuitionPeter B R Hartog, Fabian Krüger, Samuel Genheden, et al.
Journal of Cheminformatics|May 14, 2024
InChI isotopologue and isotopomer specificationsHunter N B Moseley, Philippe Rocca-Serra, Reza M Salek, et al.
Pageof 144

Showing results (311-320 of 1,439) with videos related to

Sort By:
Pageof 144
Journal of Cheminformatics|December 22, 2023
Applying atomistic neural networks to bias conformer ensembles towards bioactive-like conformationsBenoit Baillif, Jason Cole, Ilenia Giangreco, et al.
Journal of Cheminformatics|December 14, 2023
AI-driven molecular generation of not-patented pharmaceutical compounds using world open patent dataYugo Shimizu, Masateru Ohta, Shoichi Ishida, et al.
Journal of Cheminformatics|January 18, 2024
IDSL_MINT: a deep learning framework to predict molecular fingerprints from mass spectraSadjad Fakouri Baygi, Dinesh Kumar Barupal
Journal of Cheminformatics|March 15, 2024
Learnt representations of proteins can be used for accurate prediction of small molecule binding sites on experimentally determined and predicted protein structuresAnna Carbery, Martin Buttenschoen, Rachael Skyner, et al.
Journal of Cheminformatics|February 16, 2024
POSEIDON: Peptidic Objects SEquence-based Interaction with cellular DOmaiNs: a new database and predictorAntónio J Preto, Ana B Caniceiro, Francisco Duarte, et al.
Journal of Cheminformatics|February 16, 2024
Simultaneously improving accuracy and computational cost under parametric constraints in materials property prediction tasksVishu Gupta, Youjia Li, Alec Peltekian, et al.
Journal of Cheminformatics|March 1, 2024
Improving chemical reaction yield prediction using pre-trained graph neural networksJongmin Han, Youngchun Kwon, Youn-Suk Choi, et al.
Journal of Cheminformatics|February 27, 2024
Preventing lipophilic aggregation in cosolvent molecular dynamics simulations with hydrophobic probes using Plumed Automatic Restraining Tool (PART)Olivier Beyens, Hans De Winter
Journal of Cheminformatics|April 4, 2024
Using test-time augmentation to investigate explainable AI: inconsistencies between method, model and human intuitionPeter B R Hartog, Fabian Krüger, Samuel Genheden, et al.
Journal of Cheminformatics|May 14, 2024
InChI isotopologue and isotopomer specificationsHunter N B Moseley, Philippe Rocca-Serra, Reza M Salek, et al.
Pageof 144