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
- 521
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Discovery of a Novel Selective Kappa-Opioid Receptor Agonist Using Crystal Structure-Based Virtual ScreeningNegri, Ana / Rives, Marie-Laure / Caspers, Michael J. et al. | 2013
- 527
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Three-Dimensional Structure Database of Natural Metabolites (3DMET): A Novel Database of Curated 3D StructuresMaeda, Miki H. / Kondo, Kazumi et al. | 2013
- 534
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Locating Sweet Spots for Screening Hits and Evaluating Pan-Assay Interference Filters from the Performance Analysis of Two Lead-like LibrariesMok, N. Yi / Maxe, Sara / Brenk, Ruth et al. | 2013
- 545
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Introduction of Target Cliffs as a Concept To Identify and Describe Complex Molecular Selectivity PatternsHu, Ye / Bajorath, Jürgen et al. | 2013
- 553
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Predicting Potent Compounds via Model-Based Global OptimizationAhmadi, Mohsen / Vogt, Martin / Iyer, Preeti et al. | 2013
- 560
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Fragment-Based Drug Discovery Using a Multidomain, Parallel MD-MM/PBSA Screening ProtocolZhu, Tian / Lee, Hyun / Lei, Hao et al. | 2013
- 573
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Molecular Determinants of Binding to the Plasmodium Subtilisin-like Protease 1Fulle, Simone / Withers-Martinez, Chrislaine / Blackman, Michael J. et al. | 2013
- 584
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Data Mining of Supersecondary Structure Homology between Light Chains of Immunogloblins and MHC Molecules: Absence of the Common Conformational Fragment in the Human IgM Rheumatoid FactorIzumi, Hiroshi / Wakisaka, Akihiro, / Nafie, Laurence A. et al. | 2013
- 592
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ID-Score: A New Empirical Scoring Function Based on a Comprehensive Set of Descriptors Related to Protein–Ligand InteractionsLi, Guo-Bo / Yang, Ling-Ling / Wang, Wen-Jing et al. | 2013
- 601
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BioSM: Metabolomics Tool for Identifying Endogenous Mammalian Biochemical Structures in Chemical Structure SpaceHamdalla, Mai A. / Mandoiu, Ion I. / Hill, Dennis W. et al. | 2013
- 613
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Modular Architecture of Metabolic Pathways Revealed by Conserved Sequences of ReactionsMuto, Ai / Kotera, Masaaki / Tokimatsu, Toshiaki et al. | 2013
- 623
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Encoding Protein–Ligand Interaction Patterns in Fingerprints and GraphsDesaphy, Jérémy / Raimbaud, Eric / Ducrot, Pierre et al. | 2013
- 638
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Ligand-Optimized Homology Models of D1 and D2 Dopamine Receptors: Application for Virtual ScreeningKołaczkowski, Marcin / Bucki, Adam / Feder, Marcin et al. | 2013
- 649
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In silico Comparison of Antimycobacterial Natural Products with Known Antituberculosis DrugsEspinoza-Moraga, Marlene / Njuguna, Nicholas M. / Mugumbate, Grace et al. | 2013
- 661
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Chemogenomics Approaches to Rationalizing the Mode-of-Action of Traditional Chinese and Ayurvedic MedicinesMohd Fauzi, Fazlin / Koutsoukas, Alexios / Lowe, Robert et al. | 2013
- 674
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Ligand Binding Site Identification by Higher Dimension Molecular DynamicsYatawara, Achani K. / Hodoscek, Milan / Mierke, Dale F. et al. | 2013
- 681
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Strategy to Target the Substrate Binding site of SET Domain Protein MethyltransferasesNguyen, Kong T. / Li, Fengling / Poda, Gennadiy et al. | 2013
- 692
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Bioturbo Similarity Searching: Combining Chemical and Biological Similarity To Discover Structurally Diverse Bioactive MoleculesWassermann, Anne Mai / Lounkine, Eugen / Glick, Meir et al. | 2013
- 704
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Prediction of Ligand-Induced Structural Polymorphism of Receptor Interaction Sites Using Machine LearningTakaya, Daisuke / Sato, Tomohiro / Yuki, Hitomi et al. | 2013
- 717
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Mapping Monomeric Threading to Protein–Protein Structure PredictionGuerler, Aysam / Govindarajoo, Brandon / Zhang, Yang et al. | 2013
- 726
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iBIOMES: Managing and Sharing Biomolecular Simulation Data in a Distributed EnvironmentThibault, Julien C. / Facelli, Julio C. / Cheatham, Thomas E. et al. | 2013
- 737
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Correction to Capturing the Crystal: Prediction of Enthalpy of Sublimation, Crystal Lattice Energy, and Melting Points of Organic CompoundsSalahinejad, Maryam / Le, Tu C. / Winkler, David A. et al. | 2013