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Molecular Informatics
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April 22, 2026
Current Insights on Skin Permeability Data and Quantitative Structure-Property Relationship Modeling
Farah Asgarkhanova, Shamkhal Baybekov, Gilles Marcou, et al.
The Journal of Physical Chemistry. B
|
December 16, 2025
Machine Learning-Based Thermodynamic Modeling of Acid Gas Absorption in Aqueous Methyldiethanolamine and Aqueous Piperazine
Kyrylo Klimenko, Rui Afonso, Paolo Stringari, et al.
Journal of Chemical Information and Modeling
|
November 1, 2021
SynthI: A New Open-Source Tool for Synthon-Based Library Design
Yuliana Zabolotna, Dmitriy M Volochnyuk, Sergey V Ryabukhin, et al.
Environmental Science & Technology
|
November 5, 2021
Chemoinformatics-Driven Design of New Physical Solvents for Selective CO<sub>2</sub> Absorption
Alexey A Orlov, Daryna Yu Demenko, Charles Bignaud, et al.
Molecular Informatics
|
December 27, 2023
Kinetic solubility: Experimental and machine-learning modeling perspectives
Shamkhal Baybekov, Pierre Llompart, Gilles Marcou, et al.
Journal of Chemical Information and Modeling
|
December 20, 2021
A Close-up Look at the Chemical Space of Commercially Available Building Blocks for Medicinal Chemistry
Yuliana Zabolotna, Dmitriy M Volochnyuk, Sergey V Ryabukhin, et al.
Communications Chemistry
|
January 25, 2023
Computational screening methodology identifies effective solvents for CO<sub>2</sub> capture
Alexey A Orlov, Alain Valtz, Christophe Coquelet, et al.
The Analyst
|
July 2, 2019
Serum-based differentiation between multiple sclerosis and amyotrophic lateral sclerosis by Random Forest classification of FTIR spectra
Youssef El Khoury, Nicolas Collongues, Jérôme De Sèze, et al.
Scientific Reports
|
February 5, 2021
Discovery of novel chemical reactions by deep generative recurrent neural network
William Bort, Igor I Baskin, Timur Gimadiev, et al.
International Journal of Molecular Sciences
|
March 10, 2022
Rapid Discrimination of Neuromyelitis Optica Spectrum Disorder and Multiple Sclerosis Using Machine Learning on Infrared Spectra of Sera
Youssef El Khoury, Marie Gebelin, Jérôme de Sèze, et al.
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of 10
Search research articles
Search
Showing results (71-80 of 94) with videos related to
Sort By:
Page
of 10
Molecular Informatics
|
April 22, 2026
Current Insights on Skin Permeability Data and Quantitative Structure-Property Relationship Modeling
Farah Asgarkhanova, Shamkhal Baybekov, Gilles Marcou, et al.
The Journal of Physical Chemistry. B
|
December 16, 2025
Machine Learning-Based Thermodynamic Modeling of Acid Gas Absorption in Aqueous Methyldiethanolamine and Aqueous Piperazine
Kyrylo Klimenko, Rui Afonso, Paolo Stringari, et al.
Journal of Chemical Information and Modeling
|
November 1, 2021
SynthI: A New Open-Source Tool for Synthon-Based Library Design
Yuliana Zabolotna, Dmitriy M Volochnyuk, Sergey V Ryabukhin, et al.
Environmental Science & Technology
|
November 5, 2021
Chemoinformatics-Driven Design of New Physical Solvents for Selective CO<sub>2</sub> Absorption
Alexey A Orlov, Daryna Yu Demenko, Charles Bignaud, et al.
Molecular Informatics
|
December 27, 2023
Kinetic solubility: Experimental and machine-learning modeling perspectives
Shamkhal Baybekov, Pierre Llompart, Gilles Marcou, et al.
Journal of Chemical Information and Modeling
|
December 20, 2021
A Close-up Look at the Chemical Space of Commercially Available Building Blocks for Medicinal Chemistry
Yuliana Zabolotna, Dmitriy M Volochnyuk, Sergey V Ryabukhin, et al.
Communications Chemistry
|
January 25, 2023
Computational screening methodology identifies effective solvents for CO<sub>2</sub> capture
Alexey A Orlov, Alain Valtz, Christophe Coquelet, et al.
The Analyst
|
July 2, 2019
Serum-based differentiation between multiple sclerosis and amyotrophic lateral sclerosis by Random Forest classification of FTIR spectra
Youssef El Khoury, Nicolas Collongues, Jérôme De Sèze, et al.
Scientific Reports
|
February 5, 2021
Discovery of novel chemical reactions by deep generative recurrent neural network
William Bort, Igor I Baskin, Timur Gimadiev, et al.
International Journal of Molecular Sciences
|
March 10, 2022
Rapid Discrimination of Neuromyelitis Optica Spectrum Disorder and Multiple Sclerosis Using Machine Learning on Infrared Spectra of Sera
Youssef El Khoury, Marie Gebelin, Jérôme de Sèze, et al.
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