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Molecular Informatics|January 8, 2025
A Topology-Enhanced Multi-Viewed Contrastive Approach for Molecular Graph Representation Learning and ClassificationPhu Pham
Molecular Informatics|December 5, 2024
From High Dimensions to Human Insight: Exploring Dimensionality Reduction for Chemical Space VisualizationAlexey A Orlov, Tagir N Akhmetshin, Dragos Horvath, et al.
Molecular Informatics|January 5, 2024
Automatic generation of functional peptides with desired bioactivity and membrane permeability using Bayesian optimizationItsuki Fukunaga, Yuki Matsukiyo, Kazuma Kaitoh, et al.
Molecular Informatics|December 14, 2023
Similarity searching for anticandidal agents employing a repurposing approachKaren Rodríguez-Villar, Francisco Cortés-Benítez, Juan Francisco Palacios-Espinosa, et al.
Molecular Informatics|November 27, 2023
CIPSI: An open chemical intellectual property service for medicinal chemistsMaria Martinez-Sevillano, Maria J Falaguera, Jordi Mestres
Molecular Informatics|January 23, 2024
Synthetically accessible de novo design using reaction vectors: Application to PARP1 inhibitorsGian Marco Ghiandoni, Stuart R Flanagan, Michael J Bodkin, et al.
Molecular Informatics|January 18, 2024
In Silico prediction of inhibitors for multiple transporters via machine learning methodsHao Duan, Chaofeng Lou, Yaxin Gu, et al.
Molecular Informatics|February 20, 2024
Application of machine learning-based read-across structure-property relationship (RASPR) as a new tool for predictive modelling: Prediction of power conversion efficiency (PCE) for selected classes of organic dyes in dye-sensitized solar cells (DSSCs)Souvik Pore, Arkaprava Banerjee, Kunal Roy
Molecular Informatics|November 15, 2023
Integrated workflow for the identification of new GABAA R positive allosteric modulators based on the in silico screening with further in vitro validation. Case study using Enamine's stock chemical spaceMaksym Platonov, Oleksandr Maximyuk, Alexey Rayevsky, et al.
Molecular Informatics|October 27, 2023
Classification of tastants: A deep learning based approachPrantar Dutta, Deepak Jain, Rakesh Gupta, et al.
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