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Journal of Chemical Information and Modeling
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December 9, 2025
Unraveling Torsional Preferences: Comparative Analysis of Torsion Motif Torsional-Angle Distributions across Different Environments
Jessica Braun, Paul Katzberger, Gregory A Landrum, et al.
Journal of Chemical Information and Modeling
|
December 27, 2014
Development of a novel fingerprint for chemical reactions and its application to large-scale reaction classification and similarity
Nadine Schneider, Daniel M Lowe, Roger A Sayle, et al.
Journal of Chemical Information and Modeling
|
June 8, 2021
GHOST: Adjusting the Decision Threshold to Handle Imbalanced Data in Machine Learning
Carmen Esposito, Gregory A Landrum, Nadine Schneider, et al.
Journal of Chemical Information and Modeling
|
February 4, 2015
Corrections to "development of a novel fingerprint for chemical reactions and its application to large-scale reaction classification and similarity"
Nadine Schneider, Daniel M Lowe, Roger A Sayle, et al.
Journal of Cheminformatics
|
April 14, 2026
Torsion angular bin strings: algorithmic update and additional validation
Jessica Braun, Djahan Lamei, Philippe H Hünenberger, et al.
The Journal of Chemical Physics
|
August 15, 2024
DASH properties: Estimating atomic and molecular properties from a dynamic attention-based substructure hierarchy
Marc T Lehner, Paul Katzberger, Niels Maeder, et al.
Journal of Chemical Information and Modeling
|
August 8, 2024
lwreg: A Lightweight System for Chemical Registration and Data Storage
Gregory A Landrum, Jessica Braun, Paul Katzberger, et al.
Journal of Cheminformatics
|
December 12, 2023
SIMPD: an algorithm for generating simulated time splits for validating machine learning approaches
Gregory A Landrum, Maximilian Beckers, Jessica Lanini, et al.
Journal of the American Chemical Society
|
April 10, 2025
Rapid Access to Small Molecule Conformational Ensembles in Organic Solvents Enabled by Graph Neural Network-Based Implicit Solvent Model
Paul Katzberger, Lea M Hauswirth, Antonia S Kuhn, et al.
Journal of Biotechnology
|
August 1, 2017
KNIME for reproducible cross-domain analysis of life science data
Alexander Fillbrunn, Christian Dietz, Julianus Pfeuffer, et al.
Page
of 4
Search research articles
Search
Showing results (21-30 of 35) with videos related to
Sort By:
Page
of 4
Journal of Chemical Information and Modeling
|
December 9, 2025
Unraveling Torsional Preferences: Comparative Analysis of Torsion Motif Torsional-Angle Distributions across Different Environments
Jessica Braun, Paul Katzberger, Gregory A Landrum, et al.
Journal of Chemical Information and Modeling
|
December 27, 2014
Development of a novel fingerprint for chemical reactions and its application to large-scale reaction classification and similarity
Nadine Schneider, Daniel M Lowe, Roger A Sayle, et al.
Journal of Chemical Information and Modeling
|
June 8, 2021
GHOST: Adjusting the Decision Threshold to Handle Imbalanced Data in Machine Learning
Carmen Esposito, Gregory A Landrum, Nadine Schneider, et al.
Journal of Chemical Information and Modeling
|
February 4, 2015
Corrections to "development of a novel fingerprint for chemical reactions and its application to large-scale reaction classification and similarity"
Nadine Schneider, Daniel M Lowe, Roger A Sayle, et al.
Journal of Cheminformatics
|
April 14, 2026
Torsion angular bin strings: algorithmic update and additional validation
Jessica Braun, Djahan Lamei, Philippe H Hünenberger, et al.
The Journal of Chemical Physics
|
August 15, 2024
DASH properties: Estimating atomic and molecular properties from a dynamic attention-based substructure hierarchy
Marc T Lehner, Paul Katzberger, Niels Maeder, et al.
Journal of Chemical Information and Modeling
|
August 8, 2024
lwreg: A Lightweight System for Chemical Registration and Data Storage
Gregory A Landrum, Jessica Braun, Paul Katzberger, et al.
Journal of Cheminformatics
|
December 12, 2023
SIMPD: an algorithm for generating simulated time splits for validating machine learning approaches
Gregory A Landrum, Maximilian Beckers, Jessica Lanini, et al.
Journal of the American Chemical Society
|
April 10, 2025
Rapid Access to Small Molecule Conformational Ensembles in Organic Solvents Enabled by Graph Neural Network-Based Implicit Solvent Model
Paul Katzberger, Lea M Hauswirth, Antonia S Kuhn, et al.
Journal of Biotechnology
|
August 1, 2017
KNIME for reproducible cross-domain analysis of life science data
Alexander Fillbrunn, Christian Dietz, Julianus Pfeuffer, et al.
Page
of 4