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
- 1999
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Advanced Biological and Chemical Discovery (ABCD): Centralizing Discovery Knowledge in an Inherently Decentralized WorldAgrafiotis, Dimitris K. / Alex, Simson / Dai, Heng et al. | 2007
- 2015
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Chemical Markup, XML, and the World Wide Web. 7. CMLSpect, an XML Vocabulary for Spectral DataKuhn, Stefan / Helmus, Tobias / Lancashire, Robert J. et al. | 2007
- 2035
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Three Data Mining Techniques To Improve Lazy Structure−Activity Relationships for Noncongeneric CompoundsSommer, Selina / Kramer, Stefan et al. | 2007
- 2044
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Ligand-Based Virtual Screening by Novelty Detection with Self-Organizing MapsHristozov, Dimitar / Oprea, Tudor I. / Gasteiger, Johann et al. | 2007
- 2063
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Chemical Data Mining of the NCI Human Tumor Cell Line DatabaseWang, Huijun / Klinginsmith, Jonathan / Dong, Xiao et al. | 2007
- 2077
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Generation of Molecular Graphs for QSAR Studies: An Approach Based on SupergraphsMelnikov, Andrey A. / Palyulin, Vladimir A. / Zefirov, Nikolai S. et al. | 2007
- 2089
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Prediction of 1H NMR Coupling Constants with Associative Neural Networks Trained for Chemical ShiftsBinev, Yuri / Marques, Maria M. B. / Aires-de-Sousa, João et al. | 2007
- 2098
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Lossless Compression of Chemical Fingerprints Using Integer Entropy Codes Improves Storage and RetrievalBaldi, Pierre / Benz, Ryan W. / Hirschberg, Daniel S. et al. | 2007
- 2110
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CoMFA and CoMSIA Studies on 1,3-Bis(benzylidene)-3,4-dihydro-1H-naphthalen-2-one, 2,6-Bis(benzylidene)cyclohexanone, and 3,5-Bis(benzylidene)-4-piperidone Series of Cytotoxic CompoundsPatel, Maulik R. / Dimmock, Jonathan R. / Talele, Tanaji T. et al. | 2007
- 2124
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Exploration of the Accessible Chemical Space of Acyclic AlkanesPaton, Robert S. / Goodman, Jonathan M. et al. | 2007
- 2133
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Mapping of Activity-Specific Fragment Pathways Isolated from Random Fragment Populations Reveals the Formation of Coherent Molecular CoresLounkine, Eugen / Batista, José / Bajorath, Jürgen et al. | 2007
- 2140
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Computation of Octanol−Water Partition Coefficients by Guiding an Additive Model with KnowledgeCheng, Tiejun / Zhao, Yuan / Li, Xun et al. | 2007
- 2149
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Designing Compound Subsets: Comparison of Random and Rational Approaches Using Statistical SimulationYeap, Siew Kuen / Walley, Rosalind J. / Snarey, Mike et al. | 2007
- 2159
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Validation Studies of the Site-Directed Docking Program LibDockRao, Shashidhar N. / Head, Martha S. / Kulkarni, Amit et al. | 2007
- 2172
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New and Original pK a Prediction Method Using Grid Molecular Interaction FieldsMilletti, Francesca / Storchi, Loriano / Sforna, Gianluca et al. | 2007
- 2182
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Fast and Efficient in Silico 3D Screening: Toward Maximum Computational Efficiency of Pharmacophore-Based and Shape-Based ApproachesKirchmair, Johannes / Ristic, Stojanka / Eder, Kathrin et al. | 2007
- 2197
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MolDiA: A Novel Molecular Diversity Analysis Tool. 1. Principles and ArchitectureMaldonado, Ana G. / Doucet, Jean-Pierre / Petitjean, Michel et al. | 2007
- 2208
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Meta-Code for Systematic Analysis of Chemical Addition (SACHA): Application to Fluorination of C70 and Carbon Nanostructure GrowthEwels, Christopher P. / Van Lier, Gregory / Geerlings, Paul et al. | 2007
- 2216
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Feature Extraction Using Molecular Planes for Fuzzy Relational Clustering of a Flexible Dopamine Reuptake InhibitorBanerjee, Amit / Misra, Milind / Pai, Deepa et al. | 2007
- 2228
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New Quantum Mechanics-Based Three-Dimensional Molecular Descriptors for Use in QSSR Approaches: Application to Asymmetric CatalysisUrbano-Cuadrado, Manuel / Carbó, Jorge J. / Maldonado, Ana G. et al. | 2007
- 2235
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Data Fusion of Similarity and Dissimilarity Measurements Using Wiener-Based Indices for the Prediction of the NPY Y5 Receptor Antagonist Capacity of BenzoxazinonesLuque Ruiz, Irene / Urbano-Cuadrado, Manuel / Gómez-Nieto, Miguel Ángel et al. | 2007
- 2242
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Torsion Angle Preference and Energetics of Small-Molecule Ligands Bound to ProteinsHao, Ming-Hong / Haq, Omar / Muegge, Ingo et al. | 2007
- 2253
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Homology Modeling and Receptor-Based 3D-QSAR Study of Carbonic Anhydrase IXTuccinardi, Tiziano / Ortore, Gabriella / Rossello, Armando et al. | 2007
- 2263
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Analytical Algorithm for Molecular ModelingImmirzi, Attilio et al. | 2007
- 2266
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Isomerization of Free Base Porphyrin. Theoretical StudyLoboda, Oleksandr et al. | 2007
- 2271
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Modeling the Toxicity of Chemicals to Tetrahymena pyriformis Using Heuristic Multilinear Regression and Heuristic Back-Propagation Neural NetworksKahn, Iiris / Sild, Sulev / Maran, Uko et al. | 2007
- 2280
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Kernel Approach to Molecular Similarity Based on Iterative Graph SimilarityRupp, Matthias / Proschak, Ewgenij / Schneider, Gisbert et al. | 2007
- 2287
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Identification of the Druggable Concavity in Homology Models Using the PLB IndexSoga, Shinji / Shirai, Hiroki / Kobori, Masato et al. | 2007
- 2293
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Lessons in Molecular Recognition. 2. Assessing and Improving Cross-Docking AccuracySutherland, Jeffrey J. / Nandigam, Ravi K. / Erickson, Jon A. et al. | 2007
- 2303
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Binding Response: A Descriptor for Selecting Ligand Binding Site on Protein SurfacesZhong, Shijun / MacKerell, Alexander D. et al. | 2007
- 2316
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Phytochemical Informatics of Traditional Chinese Medicine and Therapeutic RelevanceEhrman, Thomas M. / Barlow, David J. / Hylands, Peter J. et al. | 2007
- 2335
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Rational Design Based on Bioactive Conformation Analysis of Pyrimidinylbenzoates as Acetohydroxyacid Synthase Inhibitors by Integrating Molecular Docking, CoMFA, CoMSIA, and DFT CalculationsHe, Yan-Zhen / Li, Yuan-Xiang / Zhu, Xiao-Lei et al. | 2007
- 2345
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y-Randomization and Its Variants in QSPR/QSARRücker, Christoph / Rücker, Gerta / Meringer, Markus et al. | 2007
- 2358
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Incorporating Dynamics in E. coli Dihydrofolate Reductase Enhances Structure-Based Drug DiscoveryLerner, Michael G. / Bowman, Anna L. / Carlson, Heather A. et al. | 2007
- 2366
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Impact of Ligand Protonation on Virtual Screening against β-Secretase (BACE1)Polgár, Tímea / Magyar, Csaba / Simon, István et al. | 2007
- 2366
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Impact of Ligand Protonation on Virtual Screening against beta -Secretase (BACE1)Polgar, T. / Magyar, C. / Simon, I. et al. | 2007
- 2374
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A Pharmacophore Map of Small Molecule Protein Kinase InhibitorsMcGregor, Malcolm J. et al. | 2007
- 2383
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Consensus Adaptation of Fields for Molecular Comparison (AFMoC) Models Incorporate Ligand and Receptor Conformational Variability into Tailor-made Scoring FunctionsBreu, Benjamin / Silber, Katrin / Gohlke, Holger et al. | 2007
- 2401
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QSAR Modeling Using Automatically Updating Correction Libraries: Application to a Human Plasma Protein Binding ModelRodgers, Sarah L. / Davis, Andrew M. / Tomkinson, Nick P. et al. | 2007
- 2408
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ADME Evaluation in Drug Discovery. 8. The Prediction of Human Intestinal Absorption by a Support Vector MachineHou, Tingjun / Wang, Junmei / Li, Youyong et al. | 2007
- 2416
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Search for Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase Using Chemical Similarity, Molecular Docking, and MM-GB/SA ScoringBarreiro, Gabriela / Guimarães, Cristiano R. W. / Tubert-Brohman, Ivan et al. | 2007
- 2429
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Significance Analysis and Multiple Pharmacophore Models for Differentiating P-Glycoprotein SubstratesLi, Wu-Xiong / Li, Leping / Eksterowicz, John et al. | 2007
- 2439
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Screening of Matrix Metalloproteinases Available from the Protein Data Bank: Insights into Biological Functions, Domain Organization, and Zinc Binding GroupsNicolotti, Orazio / Miscioscia, Teresa Fabiola / Leonetti, Francesco et al. | 2007
- 2449
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Automated Extraction of Information from the Literature on Chemical-CYP3A4 InteractionsFeng, Chunlai / Yamashita, Fumiyoshi / Hashida, Mitsuru et al. | 2007
- 2456
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TMB Finding Pipeline: Novel Approach for Detecting β-Barrel Membrane Proteins in Genomic SequencesGromiha, M. Michael / Yabuki, Yukimitsu / Suwa, Makiko et al. | 2007
- 2456
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TMB Finding Pipeline: Novel Approach for Detecting beta -Barrel Membrane Proteins in Genomic SequencesGromiha, M.M. / Yabuki, Y. / Suwa, M. et al. | 2007
- 2462
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Generating Conformer Ensembles Using a Multiobjective Genetic AlgorithmVainio, Mikko J. / Johnson, Mark S. et al. | 2007
- 2475
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Collaborative Annotation of 3D Crystallographic ModelsHunter, J. / Henderson, M. / Khan, I. et al. | 2007