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Molecular Informatics
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December 5, 2024
From High Dimensions to Human Insight: Exploring Dimensionality Reduction for Chemical Space Visualization
Alexey A Orlov, Tagir N Akhmetshin, Dragos Horvath, et al.
Journal of Chemical Information and Modeling
|
November 22, 2012
Models for identification of erroneous atom-to-atom mapping of reactions performed by automated algorithms
Christophe Muller, Gilles Marcou, Dragos Horvath, et al.
Journal of Chemical Information and Modeling
|
December 21, 2018
Virtual Screening with Generative Topographic Maps: How Many Maps Are Required?
Iuri Casciuc, Yuliana Zabolotna, Dragos Horvath, et al.
Molecular Informatics
|
January 5, 2023
French dispatch: GTM-based analysis of the Chimiothèque Nationale Chemical Space
Polina Oleneva, Yuliana Zabolotna, Dragos Horvath, et al.
Journal of Chemical Information and Modeling
|
October 13, 2015
Stargate GTM: Bridging Descriptor and Activity Spaces
Héléna A Gaspar, Igor I Baskin, Gilles Marcou, et al.
Molecular Informatics
|
November 3, 2017
Transductive Ridge Regression in Structure-activity Modeling
Gilles Marcou, Grace Delouis, Olena Mokshyna, et al.
International Journal of Molecular Sciences
|
June 10, 2022
Molecular Similarity Perception Based on Machine-Learning Models
Enrico Gandini, Gilles Marcou, Fanny Bonachera, et al.
Journal of Chemical Information and Modeling
|
April 15, 2017
Privileged Structural Motif Detection and Analysis Using Generative Topographic Maps
Shilva Kayastha, Dragos Horvath, Erik Gilberg, et al.
Journal of Chemical Information and Modeling
|
November 26, 2014
Chemical data visualization and analysis with incremental generative topographic mapping: big data challenge
Héléna A Gaspar, Igor I Baskin, Gilles Marcou, et al.
Journal of Chemical Theory and Computation
|
March 16, 2026
Toward Reaction Vessel Mimicry: Machine Learning-Assisted Automated Exploration of Alkene Polymerization and Its Transferability
Sagar Ghorai, Ruben Staub, Yu Harabuchi, et al.
Page
of 16
Search research articles
Search
Showing results (51-60 of 158) with videos related to
Sort By:
Page
of 16
Molecular Informatics
|
December 5, 2024
From High Dimensions to Human Insight: Exploring Dimensionality Reduction for Chemical Space Visualization
Alexey A Orlov, Tagir N Akhmetshin, Dragos Horvath, et al.
Journal of Chemical Information and Modeling
|
November 22, 2012
Models for identification of erroneous atom-to-atom mapping of reactions performed by automated algorithms
Christophe Muller, Gilles Marcou, Dragos Horvath, et al.
Journal of Chemical Information and Modeling
|
December 21, 2018
Virtual Screening with Generative Topographic Maps: How Many Maps Are Required?
Iuri Casciuc, Yuliana Zabolotna, Dragos Horvath, et al.
Molecular Informatics
|
January 5, 2023
French dispatch: GTM-based analysis of the Chimiothèque Nationale Chemical Space
Polina Oleneva, Yuliana Zabolotna, Dragos Horvath, et al.
Journal of Chemical Information and Modeling
|
October 13, 2015
Stargate GTM: Bridging Descriptor and Activity Spaces
Héléna A Gaspar, Igor I Baskin, Gilles Marcou, et al.
Molecular Informatics
|
November 3, 2017
Transductive Ridge Regression in Structure-activity Modeling
Gilles Marcou, Grace Delouis, Olena Mokshyna, et al.
International Journal of Molecular Sciences
|
June 10, 2022
Molecular Similarity Perception Based on Machine-Learning Models
Enrico Gandini, Gilles Marcou, Fanny Bonachera, et al.
Journal of Chemical Information and Modeling
|
April 15, 2017
Privileged Structural Motif Detection and Analysis Using Generative Topographic Maps
Shilva Kayastha, Dragos Horvath, Erik Gilberg, et al.
Journal of Chemical Information and Modeling
|
November 26, 2014
Chemical data visualization and analysis with incremental generative topographic mapping: big data challenge
Héléna A Gaspar, Igor I Baskin, Gilles Marcou, et al.
Journal of Chemical Theory and Computation
|
March 16, 2026
Toward Reaction Vessel Mimicry: Machine Learning-Assisted Automated Exploration of Alkene Polymerization and Its Transferability
Sagar Ghorai, Ruben Staub, Yu Harabuchi, et al.
Page
of 16