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
- 807
-
A Hierarchical Clustering Approach for Large Compound LibrariesBöcker, Alexander / Derksen, Swetlana / Schmidt, Elena et al. | 2005
- 816
-
ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation ConceptFrenkel, Michael / Chirico, Robert D. / Diky, Vladimir et al. | 2005
- 839
-
A Stepwise Approach for Defining the Applicability Domain of SAR and QSAR ModelsDimitrov, Sabcho / Dimitrova, Gergana / Pavlov, Todor et al. | 2005
- 850
-
Stability and Properties of Polyhelicenes and Annelated Fused-Ring Carbon Helices: Models Toward Helical GraphitesWang, Lijie / Warburton, Peter L. / Szekeres, Zsolt et al. | 2005
- 856
-
A New Rapid and Effective Chemistry Space Filter in Recognizing a Druglike DatabaseZheng, Suxin / Luo, Xiaomin / Chen, Gang et al. | 2005
- 863
-
A Searching and Reporting System for Relational Databases Using a Graph-Based Metadata RepresentationHewitt, Robin / Gobbi, Alberto / Lee, Man-Ling et al. | 2005
- 870
-
Posetic Quantitative Superstructure/Activity Relationships (QSSARs) for ChlorobenzenesIvanciuc, Teodora / Ivanciuc, Ovidiu / Klein, Douglas J. et al. | 2005
- 880
-
Adaptive Multicomponent Analysis by Genetic AlgorithmsZinn, Peter et al. | 2005
- 888
-
“In-House Likeness”: Comparison of Large Compound Collections Using Artificial Neural NetworksMuresan, Sorel / Sadowski, Jens et al. | 2005
- 894
-
Improving the Quantification of Highly Overlapping Chromatographic Peaks by Using Product Unit Neural Networks Modeled by an Evolutionary AlgorithmHervás, César / Martínez, Alfonso Carlos / Silva, Manuel et al. | 2005
- 904
-
Genetic Programming for the Induction of Decision Trees to Model Ecotoxicity DataBuontempo, Frances V. / Wang, Xue Zhong / Mwense, Mulaisho et al. | 2005
- 913
-
A General Treatment of Solubility. 3. Principal Component Analysis (PCA) of the Solubilities of Diverse Solutes in Diverse SolventsKatritzky, Alan R. / Tulp, Indrek / Fara, Dan C. et al. | 2005
- 924
-
Quantum Mechanical Structure−Activity Relationship Analyses for Skin SensitizationMiller, Matthew D. / Yourtee, David M. / Glaros, Alan G. et al. | 2005
- 930
-
Modeling the Octanol−Water Partition Coefficients by an Optimized Molecular Connectivity Index †Šoškić, Milan / Plavšić, Dejan et al. | 2005
- 939
-
Graph Kernels for Molecular Structure−Activity Relationship Analysis with Support Vector MachinesMahé, Pierre / Ueda, Nobuhisa / Akutsu, Tatsuya et al. | 2005
- 952
-
Application of the Random Forest Method in Studies of Local Lymph Node Assay Based Skin Sensitization DataLi, Shengqiao / Fedorowicz, Adam / Singh, Harshinder et al. | 2005
- 965
-
Stability Studies of Transition-Metal Linkage Isomers Using Quantum Mechanical Methods. Groups 11 and 12 Transition MetalsBuda, Corneliu / Kazi, Abul B. / Dinescu, Adriana et al. | 2005
- 971
-
Exploring Phase-Transfer Catalysis with Molecular Dynamics and 3D/4D Quantitative Structure−Selectivity RelationshipsMelville, James L. / Lovelock, Kevin R. J. / Wilson, Claire et al. | 2005
- 982
-
Prediction of Cytochrome P450 3A4, 2D6, and 2C9 Inhibitors and Substrates by Using Support Vector MachinesYap, C. W. / Chen, Y. Z. et al. | 2005
- 993
-
Improved FlexX Docking Using FlexS-Determined Base Fragment PlacementCross, Simon S. J. et al. | 2005
- 1002
-
Nanoporous Carbon Allotropes by Septupling Map OperationsDiudea, Mircea V. et al. | 2005
- 1010
-
An Analytical, Variable Resolution, Complete Description of Static Molecules and Their Intermolecular Binding PropertiesLin, Jr-Hung / Clark, Timothy et al. | 2005
- 1017
-
Enhanced Virtual Screening by Combined Use of Two Docking Methods: Getting the Most on a Limited BudgetMaiorov, Vladimir / Sheridan, Robert P. et al. | 2005
- 1024
-
Modified Ant Colony Optimization Algorithm for Variable Selection in QSAR Modeling: QSAR Studies of Cyclooxygenase InhibitorsShen, Qi / Jiang, Jian-Hui / Tao, Jing-chao et al. | 2005
- 1030
-
Model Carbyne vs Ideal and DNA CatenanesDobrowolski, Jan Cz. / Mazurek, Aleksander P. et al. | 2005
- 1039
-
Prediction of UV and ESI−MS Signal IntensitiesMauser, Harald / Roche, Olivier / Stahl, Martin et al. | 2005
- 1047
-
Computational and Conformational Evaluation of FTase Alternative Substrates: Insight into a Novel Enzyme Binding PocketHenriksen, Brian S. / Zahn, Todd J. / Evanseck, Jeffrey D. et al. | 2005
- 1053
-
Surface-Integral QSPR Models: Local Energy PropertiesEhresmann, Bernd / de Groot, Marcel J. / Clark, Timothy et al. | 2005
- 1061
-
Retrospective Docking Study of PDE4B Ligands and an Analysis of the Behavior of Selected Scoring FunctionsMpamhanga, Chidochangu P. / Chen, Beining / McLay, Iain M. et al. | 2005
- 1075
-
Molecular Modeling Studies Focused on 5-HT7 versus 5-HT1A Selectivity. Discovery of Novel Phenylpyrrole Derivatives with High Affinity for 5-HT7 ReceptorsLepailleur, Alban / Bureau, Ronan / Paillet-Loilier, Magalie et al. | 2005
- 1082
-
Ligand-Based Virtual Screening and in Silico Design of New Antimalarial Compounds Using Nonstochastic and Stochastic Total and Atom-Type Quadratic MapsMarrero-Ponce, Yovani / Iyarreta-Veitía, Maité / Montero-Torres, Alina et al. | 2005
- 1101
-
A Virtual Screening Approach for Thymidine Monophosphate Kinase Inhibitors as Antitubercular Agents Based on Docking and Pharmacophore ModelsGopalakrishnan, B. / Aparna, V. / Jeevan, J. et al. | 2005
- 1109
-
Interpreting Computational Neural Network Quantitative Structure−Activity Relationship Models: A Detailed Interpretation of the Weights and BiasesGuha, Rajarshi / Stanton, David T. / Jurs, Peter C. et al. | 2005
- 1122
-
Lead Hopping Using SVM and 3D Pharmacophore FingerprintsSaeh, Jamal C. / Lyne, Paul D. / Takasaki, Bryan K. et al. | 2005
- 1134
-
Consensus Scoring Criteria for Improving Enrichment in Virtual ScreeningYang, Jinn-Moon / Chen, Yen-Fu / Shen, Tsai-Wei et al. | 2005
- 1147
-
Predicting the Phosphorylation Sites Using Hidden Markov Models and Machine Learning MethodsSenawongse, Pasak / Dalby, Andrew R. / Yang, Zheng Rong et al. | 2005