Journal of chemical information and modeling
Die Inhaltsverzeichnisse werden automatisch erzeugt und basieren auf den im Index des TIB-Portals verfügbaren Einzelnachweisen der enthaltenen Beiträge. Die Anzeige der Inhaltsverzeichnisse kann daher unvollständig oder lückenhaft sein.
Inhaltsverzeichnis
- 2281
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Screening Explorer–An Interactive Tool for the Analysis of Screening ResultsEmpereur-Mot, Charly / Zagury, Jean-François / Montes, Matthieu et al. | 2016
- 2287
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MIB: Metal Ion-Binding Site Prediction and Docking ServerLin, Yu-Feng / Cheng, Chih-Wen / Shih, Chung-Shiuan et al. | 2016
- 2292
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MayaChemTools: An Open Source Package for Computational Drug DiscoverySud, Manish et al. | 2016
- 2298
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S···O and S···N Sulfur Bonding Interactions in Protein–Ligand Complexes: Empirical Considerations and Scoring FunctionKoebel, Mathew R. / Cooper, Aaron / Schmadeke, Grant et al. | 2016
- 2310
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Faster Algorithms for Isomer Network GenerationThiagarajan, Dheivya / Mehta, Dinesh P. et al. | 2016
- 2320
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Simulation-Based Algorithm for Two-Dimensional Chemical Structure Diagram Generation of Complex Molecules and Ligand–Protein InteractionsFrączek, Tomasz et al. | 2016
- 2336
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What’s What: The (Nearly) Definitive Guide to Reaction Role AssignmentSchneider, Nadine / Stiefl, Nikolaus / Landrum, Gregory A. et al. | 2016
- 2347
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Beyond Rotatable Bond Counts: Capturing 3D Conformational Flexibility in a Single DescriptorWicker, Jerome G. P. / Cooper, Richard I. et al. | 2016
- 2353
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Extreme Gradient Boosting as a Method for Quantitative Structure–Activity RelationshipsSheridan, Robert P. / Wang, Wei Min / Liaw, Andy et al. | 2016
- 2361
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Coarse-Grained Models for Automated Fragmentation and Parametrization of Molecular DatabasesFraaije, Johannes G. E. M. / van Male, Jan / Becherer, Paul et al. | 2016
- 2378
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Genetic Algorithm Managed Peptide Mutant Screening: Optimizing Peptide Ligands for Targeted Receptor BindingKing, Matthew D. / Long, Thomas / Andersen, Timothy et al. | 2016
- 2388
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Relative Binding Free Energy Calculations Applied to Protein Homology ModelsCappel, Daniel / Hall, Michelle Lynn / Lenselink, Eelke B. et al. | 2016
- 2401
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Plasma Protein Binding of Anisomelic Acid: Spectroscopy and Molecular Dynamic SimulationsSenthilkumar, Rajendran / Marimuthu, Parthiban / Paul, Preethy et al. | 2016
- 2413
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A Novel Scaffold for Developing Specific or Broad-Spectrum Chitinase InhibitorsJiang, Xi / Kumar, Ashutosh / Liu, Tian et al. | 2016
- 2421
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Human Ferrochelatase: Insights for the Mechanism of Ferrous Iron Approaching Protoporphyrin IX by QM/MM and QTCP Free Energy StudiesWu, Jingheng / Wen, Sixiang / Zhou, Yiwei et al. | 2016
- 2434
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Ion Pathways in the Na+/K+‑ATPaseČechová, Petra / Berka, Karel / Kubala, Martin et al. | 2016
- 2445
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The Effect of Conformational Flexibility on Binding Free Energy Estimation between Kinases and Their InhibitorsAraki, Mitsugu / Kamiya, Narutoshi / Sato, Miwa et al. | 2016
- 2457
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Hydrophobic Ligand Entry and Exit Pathways of the CB1 Cannabinoid ReceptorJakowiecki, Jakub / Filipek, Slawomir et al. | 2016
- 2467
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Conformational Dynamics of Lysine Methyltransferase Smyd2. Insights into the Different Substrate Crevice Characteristics of Smyd2 and Smyd3Chandramouli, Balasubramanian / Chillemi, Giovanni et al. | 2016
- 2476
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Discovering Novel and Diverse Iron-Chelators in SilicoBasu, Arijit / Sohn, Yang-Sung / Alyan, Mohamed et al. | 2016
- 2486
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The Dynamic Nonprime Binding of Sampatrilat to the C‑Domain of Angiotensin-Converting EnzymeSharma, Rajni K. / Espinoza-Moraga, Marlene / Poblete, Horacio et al. | 2016
- 2495
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Boosting Docking-Based Virtual Screening with Deep LearningPereira, Janaina Cruz / Caffarena, Ernesto Raúl / dos Santos, Cicero Nogueira et al. | 2016
- 2507
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Cheminformatics Modeling of Adverse Drug Responses by Clinically Relevant Mutants of Human Androgen ReceptorPaul, Naman / Carabet, Lavinia A. / Lallous, Nada et al. | 2016