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Molecular Informatics|August 4, 2016
The Development of Novel Chemical Fragment-Based Descriptors Using Frequent Common Subgraph Mining Approach and Their Application in QSAR ModelingRaed Khashan, Weifan Zheng, Alexander Tropsha
Molecular Informatics|August 4, 2016
Insights from QM/MM Modeling the 3D Structure of the 2009 H1N1 Influenza A Virus Neuraminidase and Its Binding Interactions with Antiviral DrugsYeng-Tseng Wang, Yu-Ching Chen
Molecular Informatics|August 4, 2016
Systematic Identification of Matching Molecular Series and Mapping of Screening HitsAntonio de la Vega de León, Ye Hu, Jürgen Bajorath
Molecular Informatics|August 4, 2016
Identification of Novel Histamine H4 Ligands by Virtual Screening on Molecular Dynamics EnsemblesRóbert Kiss, Balázs Jójárt, Éva Schmidt, et al.
Molecular Informatics|August 4, 2016
LECTINPred: web Server that Uses Complex Networks of Protein Structure for Prediction of Lectins with Potential Use as Cancer Biomarkers or in Parasite Vaccine DesignCristian R Munteanu, Nieves Pedreira, Julián Dorado, et al.
Molecular Informatics|August 4, 2016
Mining Molecular Pharmacological Effects from Biomedical Text: a Case Study for Eliciting Anti-Obesity/Diabetes Effects of Chemical CompoundsElzbieta Dura, Sorel Muresan, Ola Engkvist, et al.
Molecular Informatics|August 4, 2016
Discrete Derivatives for Atom-Pairs as a Novel Graph-Theoretical Invariant for Generating New Molecular Descriptors: Orthogonality, Interpretation and QSARs/QSPRs on Benchmark DatabasesOscar Martínez-Santiago, Reisel Millán-Cabrera, Yovani Marrero-Ponce, et al.
Molecular Informatics|August 4, 2016
Solved and Unsolved Problems of ChemoinformaticsJohann Gasteiger
Molecular Informatics|August 4, 2016
Individual Hydrogen-Bond Strength QSPR Modelling with ISIDA Local Descriptors: a Step Towards Polyfunctional MoleculesFiorella Ruggiu, Vitaly Solov'ev, Gilles Marcou, et al.
Molecular Informatics|August 4, 2016
Hybrids of the Benzofuran Core from Natural Products and the 2,4-Dihydroxy-5-isopropylbenzene Fragment as Potent Hsp90 Inhibitors: Design, Synthesis and BioevaluationJian-Min Jia, Fang Liu, Xiao-Li Xu, et al.
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