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Molecular Informatics|July 28, 2016
Iterative Shannon Entropy - a Methodology to Quantify the Information Content of Value Range Dependent Data Distributions. Application to Descriptor and Compound Selectivity ProfilingAnne Mai Wassermann, Martin Vogt, Jürgen Bajorath
Molecular Informatics|August 13, 2026
MolScope: A Transparent Representation-Aware Workflow Toolkit for Reproducible Medicinal-Chemistry TriageKhaled M Elokely
Molecular Informatics|October 14, 2026
Identification of YES1 Inhibitors From Approved Drugs Using a Multimodal Deep Learning FrameworkTakayoshi Kawabata, Tatsuaki Takeda, Yuta Tanaka, et al.
Molecular Informatics|May 8, 2019
QSPRs for Molecular Diffusion Coefficients in Polymeric Passive Samplers: A Comparison of Simple Molecular and Quantum-mechanical Sigma-moment DescriptorsAlina M Lampic, Donald Mackay, J Mark Parnis
Molecular Informatics|August 2, 2016
A Kernel-Based Method for Assessing Uncertainty on Individual QSAR PredictionsCleo Tebby, Enrico Mombelli
Molecular Informatics|August 2, 2016
Evolution of PLS for Modeling SAR and omics DataKiyoshi Hasegawa, Kimito Funatsu
Molecular Informatics|August 2, 2016
Using Molecular Docking to Compare Toxicity of Reactive Chemicals to Freshwater and Marine Luminous BacteriaYa Gao, Zhifen Lin, Rui Chen, et al.
Molecular Informatics|August 2, 2016
QSAR Modeling is not "Push a Button and Find a Correlation": A Case Study of Toxicity of (Benzo-)triazoles on AlgaePaola Gramatica, Stefano Cassani, Partha Pratim Roy, et al.
Molecular Informatics|August 2, 2016
Comparing Measures of Promiscuity and Exploring Their Relationship to ToxicityXiangyun Wang, Nigel Greene
Molecular Informatics|August 2, 2016
Benchmarking Variable Selection in QSARMartin Eklund, Ulf Norinder, Scott Boyer, et al.
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