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
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Data Set Modelability by QSARGolbraikh, Alexander / Muratov, Eugene / Fourches, Denis et al. | 2014
- 5
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SCISSORS: Practical ConsiderationsKearnes, Steven M. / Haque, Imran S. / Pande, Vijay S. et al. | 2014
- 16
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Modeling Complex Metabolic Reactions, Ecological Systems, and Financial and Legal Networks with MIANN Models Based on Markov-Wiener Node DescriptorsDuardo-Sánchez, Aliuska / Munteanu, Cristian R. / Riera-Fernández, Pablo et al. | 2014
- 30
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Prediction of New Bioactive Molecules using a Bayesian Belief NetworkAbdo, Ammar / Leclère, Valérie / Jacques, Philippe et al. | 2014
- 37
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Sharing Chemical Relationships Does Not Reveal StructuresMatlock, Matthew / Swamidass, S. Joshua et al. | 2014
- 49
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De Novo Design of Drug-Like Molecules by a Fragment-Based Molecular Evolutionary ApproachKawai, Kentaro / Nagata, Naoya / Takahashi, Yoshimasa et al. | 2014
- 57
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“Social” Network of Isomers Based on Bond Count Distance: AlgorithmsKouri, Tina M. / Awale, Mahendra / Slyby, James K. et al. | 2014
- 69
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Halogen Bond: Its Role beyond Drug–Target Binding Affinity for Drug Discovery and DevelopmentXu, Zhijian / Yang, Zhuo / Liu, Yingtao et al. | 2014
- 79
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Increasing the Coverage of Medicinal Chemistry-Relevant Space in Commercial Fragments ScreeningMok, N. Yi / Brenk, Ruth / Brown, Nathan et al. | 2014
- 86
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Comparison of Resonance Assisted and Charge Assisted Effects in Strengthening of Hydrogen Bonds in DipyrrinsPanek, Jarosław J. / Jezierska-Mazzarello, Aneta / Lipkowski, Paweł et al. | 2014
- 96
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Docking Studies on DNA IntercalatorsGilad, Yocheved / Senderowitz, Hanoch et al. | 2014
- 108
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Accuracy Assessment and Automation of Free Energy Calculations for Drug DesignChrist, Clara D. / Fox, Thomas et al. | 2014
- 121
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Structure and Properties of the Nonface-Spiral Fullerenes T‑C380, D 3‑C384, D 3‑C440, and D3‑C672 and Their Halma and Leapfrog TransformsWirz, Lukas N. / Tonner, Ralf / Avery, James et al. | 2014
- 131
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MOSAIC: A Data Model and File Formats for Molecular SimulationsHinsen, Konrad et al. | 2014
- 138
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Virtual Screening of PRK1 Inhibitors: Ensemble Docking, Rescoring Using Binding Free Energy Calculation and QSAR Model DevelopmentSlynko, Inna / Scharfe, Michael / Rumpf, Tobias et al. | 2014
- 151
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Entropic and Enthalpic Contributions to Stereospecific Ligand Binding from Enhanced Sampling MethodsLai, Balder / Nagy, Gabor / Garate, Jose Antonio et al. | 2014
- 159
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Modules Identification in Protein Structures: The Topological and Geometrical SolutionsTasdighian, Setareh / Di Paola, Luisa / De Ruvo, Micol et al. | 2014
- 169
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Bridging Molecular Docking to Membrane Molecular Dynamics To Investigate GPCR–Ligand Recognition: The Human A2A Adenosine Receptor as a Key StudySabbadin, Davide / Ciancetta, Antonella / Moro, Stefano et al. | 2014
- 184
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Predicting GPCR Promiscuity Using Binding Site FeaturesLevit, Anat / Beuming, Thijs / Krilov, Goran et al. | 2014
- 195
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Exploiting Conformational Dynamics in Drug Discovery: Design of C‑Terminal Inhibitors of Hsp90 with Improved ActivitiesMoroni, Elisabetta / Zhao, Huiping / Blagg, Brian S. J. et al. | 2014
- 209
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On the Application of Good-Turing Statistics to Quantify Convergence of Biomolecular SimulationsKoukos, Panagiotis I. / Glykos, Nicholas M. et al. | 2014
- 218
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Ligand and Structure-Based Classification Models for Prediction of P‑Glycoprotein InhibitorsKlepsch, Freya / Vasanthanathan, Poongavanam / Ecker, Gerhard F. et al. | 2014
- 230
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How Diverse Are Diversity Assessment Methods? A Comparative Analysis and Benchmarking of Molecular Descriptor SpaceKoutsoukas, Alexios / Paricharak, Shardul / Galloway, Warren R. J. D. et al. | 2014
- 243
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Homology Modeling of Human Muscarinic Acetylcholine ReceptorsThomas, Trayder / McLean, Kimberley C. / McRobb, Fiona M. et al. | 2014
- 254
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Docking Ligands into Flexible and Solvated Macromolecules. 6. Development and Application to the Docking of HDACs and other Zinc Metalloenzymes InhibitorsPottel, Joshua / Therrien, Eric / Gleason, James L. et al. | 2014
- 266
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Dihedral-Based Segment Identification and Classification of Biopolymers I: ProteinsNagy, Gabor / Oostenbrink, Chris et al. | 2014
- 278
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Dihedral-Based Segment Identification and Classification of Biopolymers II: PolynucleotidesNagy, Gabor / Oostenbrink, Chris et al. | 2014
- 289
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Functional Motions Modulating VanA Ligand Binding Unraveled by Self-Organizing MapsBouvier, Guillaume / Duclert-Savatier, Nathalie / Desdouits, Nathan et al. | 2014
- 302
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Design of a Rotamer Library for Coarse-Grained Models in Protein-Folding SimulationsLarriva, María / Rey, Antonio et al. | 2014
- 314
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ALFA: Automatic Ligand Flexibility AssignmentKlett, Javier / Cortés-Cabrera, Álvaro / Gil-Redondo, Rubén et al. | 2014
- 324
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Toward Fully Automated High Performance Computing Drug Discovery: A Massively Parallel Virtual Screening Pipeline for Docking and Molecular Mechanics/Generalized Born Surface Area Rescoring to Improve EnrichmentZhang, Xiaohua / Wong, Sergio E. / Lightstone, Felice C. et al. | 2014
- 338
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SABRE: Ligand/Structure-Based Virtual Screening Approach Using Consensus Molecular-Shape Pattern RecognitionWei, Ning-Ning / Hamza, Adel et al. | 2014
- 347
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DiSCuS: An Open Platform for (Not Only) Virtual Screening Results ManagementWójcikowski, Maciej / Zielenkiewicz, Piotr / Siedlecki, Paweł et al. | 2014