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Molecular Informatics|April 22, 2026
Current Insights on Skin Permeability Data and Quantitative Structure-Property Relationship ModelingFarah Asgarkhanova, Shamkhal Baybekov, Gilles Marcou, et al.
Molecular Informatics|June 9, 2026
SpaceExpander: An Automated System for Drafting Markush Claims to Expand Chemical SpaceRui Wu, Liyun Mao, Yanyan Diao, et al.
Molecular Informatics|July 29, 2016
General Purpose Electronegativity Relaxation Charge Models Applied to CoMFA and CoMSIA Study of GSK-3 InhibitorsDaria A Tsareva, Dmitry I Osolodkin, Dmitry A Shulga, et al.
Molecular Informatics|October 8, 2020
The Influence of Structural Patterns on Acute Aquatic Toxicity of Organic CompoundsOleg Tinkov, Pavel Polishchuk, Mariia Matveieva, et al.
Molecular Informatics|June 20, 2017
Predicting the Enzymatic Hydrolysis Half-lives of New Chemicals Using Support Vector Regression Models Based on Stepwise Feature EliminationWanxiang Shen, Tao Xiao, Shangying Chen, et al.
Molecular Informatics|July 30, 2026
Design of Thermotropic Liquid Crystal Molecules With a Wide Temperature Range for the Liquid Crystal Phase Using Machine LearningNaoki Masuyama, Hiromasa Kaneko
Molecular Informatics|July 28, 2026
DATTs: A Database of Disease-Associated Therapeutic Targets With Required Actions for TreatmentRyusuke Sawada, Noriko Yuyama Otani, Michio Iwata, et al.
Molecular Informatics|July 28, 2026
Undersampling Techniques for Nonlinear Chemical Space VisualizationAkash Surendran, Krisztina Zsigmond, Ramón Alain Miranda-Quintana
Molecular Informatics|August 10, 2026
PairMap2: A Web Application for Intermediate-Molecule Insertion in Relative Binding Free Energy CalculationsKairi Furui, Masahito Ohue
Molecular Informatics|September 8, 2026
SMILES2Docking: An Open-Source Desktop Workflow for Ligand Ionization, Stereochemistry-Aware Preparation and Semi-Empirical 3D RefinementDaniel Andrés Grajales Ruiz, Bruna Flôres Negrisoli, Isabel Cristina Conceição Periquito, et al.
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