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Molecular Informatics|August 28, 2026
MSI: A Mahalanobis-Based Molecular Similarity Index for High-Dimensional EmbeddingsRoberto Bernal-Jaquez, Elliot Ridout-Buhl, Emiliano Montoya, et al.
Molecular Informatics|September 9, 2026
Predicting the Toxicity of Chemical Compounds via Hyperdimensional ComputingFabio Cumbo, Kabir Dhillon, Jayadev Joshi, et al.
Molecular Informatics|September 29, 2026
Data-Driven Prediction of Ultraviolet-Visible Spectra From Molecular Structure Using Attention-Based Graph Neural NetworksNguyen Van Phuong, Ngo Huy Trung, Nguyen Trung Khoa
Molecular Informatics|October 13, 2026
Graph-Based Nitrogen Substitution and CatBoost Regression for Virtual Screening of Small-Molecule Acceptors in Organic PhotovoltaicsBo Xiao, Jindu Li, Ahmed M Fallatah, et al.
Molecular Informatics|November 17, 2021
Challenging Reverse Screening: A Benchmark Study for Comprehensive EvaluationMingna Li, Jianxing Hu, Yanxing Wang, et al.
Molecular Informatics|November 29, 2021
LCP: Simple Representation of Docking Poses for Machine Learning: A Case Study on Xanthine Oxidase InhibitorsKentaro Kawai, Yoshitaka Asanuma, Toshiki Kato, et al.
Molecular Informatics|November 24, 2018
Bimolecular Nucleophilic Substitution Reactions: Predictive Models for Rate Constants and Molecular Reaction Pairs AnalysisTimur Gimadiev, Timur Madzhidov, Igor Tetko, et al.
Molecular Informatics|February 20, 2019
Getting to Know the Neighbours with GTM: The Case of Antiviral CompoundsAlexey A Orlov, Evgeny V Khvatov, Alexander A Koruchekov, et al.
Molecular Informatics|April 5, 2019
Modeling of Glass Transition Temperatures for Polymeric Coating Materials: Application of QSPR Mixture-based ApproachLyudvig S Petrosyan, Natalia Sizochenko, Jerzy Leszczynski, et al.
Molecular Informatics|April 5, 2019
Intercorrelation Limits in Molecular Descriptor Preselection for QSAR/QSPRAnita Rácz, Dávid Bajusz, Károly Héberger
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