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Molecular Informatics|May 31, 2023
Deimos: A novel automated methodology for optimal grouping. Application to nanoinformatics case studiesDimitra-Danai Varsou, Haralambos Sarimveis
Molecular Informatics|March 26, 2026
Finding Pathways in Reaction Networks Guided by Energy Barriers Using Integer Linear ProgramingAdittya Pal, Rolf Fagerberg, Jakob Lykke Andersen, et al.
Molecular Informatics|March 25, 2026
Foundation and Multimodal Models for Drug Discovery in Molecular Informatics: Principles, Evaluation, and Practical GuidanceEmmanuel Pio Pastore, Francesco De Rango
Molecular Informatics|September 7, 2023
Data-driven approaches for identifying hyperparameters in multi-step retrosynthesisAnnie M Westerlund, Bente Barge, Lewis Mervin, et al.
Molecular Informatics|September 6, 2023
Cell-penetrating peptides predictors: A comparative analysis of methods and datasetsKaren Guerrero-Vázquez, Gabriel Del Rio, Carlos A Brizuela
Molecular Informatics|October 13, 2023
A community effort in SARS-CoV-2 drug discoveryJohannes Schimunek, Philipp Seidl, Katarina Elez, et al.
Molecular Informatics|May 11, 2026
Novel Molecules Generation Using Graph Generative Adversarial NetworksAmodini A P, Chandra Mohan Dasari, Santhosh Amilpur
Molecular Informatics|April 22, 2026
Machine Learning Models Predicting Solubility and Polymerizability of Polyimides Considering Multiple Monomers for CO2 Separation MembranesYuto Shino, Motosuke Katayama, Yuri Ito, et al.
Molecular Informatics|April 13, 2017
Development of Simple QSPR Models for the Prediction of the Heat of Decomposition of Organic PeroxidesVinca Prana, Patricia Rotureau, David André, et al.
Molecular Informatics|July 28, 2026
To What Extent Can We Extrapolate Proteochemometric Models: A Case Study for the SLC6 Transporter FamilyUday Abu-Shehab, Gerhard Ecker
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