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Jenny Chen , John D. Holliday , John Bradshaw : A Machine Learning Approach to Weighting Schemes in the Data Fusion of Similarity Coefficients. J. Chem. Inf. Model. 49 (2 ) : 185-194 (2009 )share record
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Bin Chen , David J. Wild , Rajarshi Guha : PubChem as a Source of Polypharmacology. J. Chem. Inf. Model. 49 (9 ) : 2044-2055 (2009 )export record
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Tiejun Cheng , Xun Li , Yan Li , Zhihai Liu , Renxiao Wang : Comparative Assessment of Scoring Functions on a Diverse Test Set. J. Chem. Inf. Model. 49 (4 ) : 1079-1093 (2009 )export record
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journals/jcisd/ChiuSPGZRFFWHA09 share record
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Ting-Lan Chiu , Jonathan Solberg , Satish Patil , Todd W. Geders , Xia Zhang , Subhashree Rangarajan , Rawle Francis , Barry C. Finzel , Michael A. Walters , Derek J. Hook , Elizabeth A. Amin : Identification of Novel Non-Hydroxamate Anthrax Toxin Lethal Factor Inhibitors by Topomeric Searching, Docking and Scoring, and in Vitro Screening. J. Chem. Inf. Model. 49 (12 ) : 2726-2734 (2009 )share record
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Chia-Wei Chu , John D. Holliday , Peter Willett : Effect of Data Standardization on Chemical Clustering and Similarity Searching. J. Chem. Inf. Model. 49 (2 ) : 155-161 (2009 )export record
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Chern Chuang , Yuan-Chia Fan , Bih-Yaw Jin : Generalized Classification Scheme of Toroidal and Helical Carbon Nanotubes. J. Chem. Inf. Model. 49 (2 ) : 361-368 (2009 )export record
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Chern Chuang , Yuan-Chia Fan , Bih-Yaw Jin : Dual Space Approach to the Classification of Toroidal Carbon Nanotubes. J. Chem. Inf. Model. 49 (7 ) : 1679-1686 (2009 )share record
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Chern Chuang , Bih-Yaw Jin : Systematics of High-Genus Fullerenes. J. Chem. Inf. Model. 49 (7 ) : 1664-1668 (2009 )share record
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Jae Yoon Chung , Jung-Mi Hah , Art E. Cho : Correlation between Performance of QM/MM Docking and Simple Classification of Binding Sites. J. Chem. Inf. Model. 49 (10 ) : 2382-2387 (2009 )export record
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journals/jcisd/CiesielskiKCDB09 share record
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Arkadiusz Ciesielski , Tadeusz M. Krygowski , Michal Cyranski , Michal A. Dobrowolski , Alexandru T. Balaban : Are Thermodynamic and Kinetic Stabilities Correlated? A Topological Index of Reactivity toward Electrophiles Used as a Criterion of Aromaticity of Polycyclic Benzenoid Hydrocarbons. J. Chem. Inf. Model. 49 (2 ) : 369-376 (2009 )export record
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Tim Claridge : Software Review of MNova: NMR Data Processing, Analysis, and Prediction Software. J. Chem. Inf. Model. 49 (4 ) : 1136-1137 (2009 )export record
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Matthew Clark , Siavash Meshkat , George T. Talbot , Paolo Carnevali , Jeffrey S. Wiseman : Fragment-Based Computation of Binding Free Energies by Systematic Sampling. J. Chem. Inf. Model. 49 (8 ) : 1901-1913 (2009 )share record
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Matthew Clark , Siavash Meshkat , Jeffrey S. Wiseman : Grand Canonical Free-Energy Calculations of Protein-Ligand Binding. J. Chem. Inf. Model. 49 (4 ) : 934-943 (2009 )share record
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Matthew Clark , Jeffrey S. Wiseman : Fragment-Based Prediction of the Clinical Occurrence of Long QT Syndrome and Torsade de Pointes. J. Chem. Inf. Model. 49 (11 ) : 2617-2626 (2009 )export record
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Viviana Consonni , Davide Ballabio , Roberto Todeschini : Comments on the Definition of the Q 2 Parameter for QSAR Validation. J. Chem. Inf. Model. 49 (7 ) : 1669-1678 (2009 )export record
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Christopher R. Corbeil , Nicolas Moitessier : Docking Ligands into Flexible and Solvated Macromolecules. 3. Impact of Input Ligand Conformation, Protein Flexibility, and Water Molecules on the Accuracy of Docking Programs. J. Chem. Inf. Model. 49 (4 ) : 997-1009 (2009 )export record
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Jason B. Cross , David C. Thompson , Brajesh K. Rai , J. Christian Baber , Kristi Yi Fan , Yongbo Hu , Christine Humblet : Comparison of Several Molecular Docking Programs: Pose Prediction and Virtual Screening Accuracy. J. Chem. Inf. Model. 49 (6 ) : 1455-1474 (2009 )export record
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journals/jcisd/CundariWDGJPBJJ09 share record
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Thomas R. Cundari , Angela K. Wilson , Michael L. Drummond , Hector Emanuel Gonzalez , Kameron R. Jorgensen , Stacy Payne , Jordan Braunfeld , Margarita De Jesus , Vanessa M. Johnson : CO2 -Formatics: How Do Proteins Bind Carbon Dioxide? J. Chem. Inf. Model. 49 (9 ) : 2111-2115 (2009 )export record
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Onur Dagliyan , I. Halil Kavakli , Metin Türkay : Classification of Cytochrome P450 Inhibitors with Respect to Binding Free Energy and pIC50 Using Common Molecular Descriptors. J. Chem. Inf. Model. 49 (10 ) : 2403-2411 (2009 )share record
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Pablo D. Dans , Elena Laura Coitiño : Density Functional Theory Characterization and Descriptive Analysis of Cisplatin and Related Compounds. J. Chem. Inf. Model. 49 (6 ) : 1407-1419 (2009 )share record
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Sourav Das , Arshad Kokardekar , Curt M. Breneman : Rapid Comparison of Protein Binding Site Surfaces with Property Encoded Shape Distributions. J. Chem. Inf. Model. 49 (12 ) : 2863-2872 (2009 )share record
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Debananda Das , Yasuhiro Koh , Yasushi Tojo , Arun K. Ghosh , Hiroaki Mitsuya : Prediction of Potency of Protease Inhibitors Using Free Energy Simulations with Polarizable Quantum Mechanics-Based Ligand Charges and a Hybrid Water Model. J. Chem. Inf. Model. 49 (12 ) : 2851-2862 (2009 )export record
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Matthias Dehmer , Kurt Varmuza , Stephan Borgert , Frank Emmert-Streib : On Entropy-Based Molecular Descriptors: Statistical Analysis of Real and Synthetic Chemical Structures. J. Chem. Inf. Model. 49 (7 ) : 1655-1663 (2009 )export record
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journals/jcisd/Delgado-SolerTTR09 share record
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Laura Delgado-Soler , Raúl Toral , Maria Santos Tomás , Jaime Rubio-Martinez : RED: A Set of Molecular Descriptors Based on Re'nyi Entropy. J. Chem. Inf. Model. 49 (11 ) : 2457-2468 (2009 )export record
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Michael Devereux , Paul L. A. Popelier , Iain M. McLay : Quantum Isostere Database: A Web-Based Tool Using Quantum Chemical Topology To Predict Bioisosteric Replacements for Drug Design. J. Chem. Inf. Model. 49 (6 ) : 1497-1513 (2009 )export record
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Vladimir V. Diky , Robert D. Chirico , Andrei F. Kazakov , Chris Muzny , Michael Frenkel : ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 3. Binary Mixtures. J. Chem. Inf. Model. 49 (2 ) : 503-517 (2009 )export record
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Vladimir V. Diky , Robert D. Chirico , Andrei F. Kazakov , Chris Muzny , Michael Frenkel : ThermoData Engine (TDE): Software Implementation of the Dynamic Data Evaluation Concept. 4. Chemical Reactions. J. Chem. Inf. Model. 49 (12 ) : 2883-2896 (2009 )export record
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Oranit Dror , Dina Schneidman-Duhovny , Yuval Inbar , Ruth Nussinov , Haim J. Wolfson : Novel Approach for Efficient Pharmacophore-Based Virtual Screening: Method and Applications. J. Chem. Inf. Model. 49 (10 ) : 2333-2343 (2009 )share record
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Ángel Durán , Ismael Zamora , Manuel Pastor : Suitability of GRIND-Based Principal Properties for the Description of Molecular Similarity and Ligand-Based Virtual Screening. J. Chem. Inf. Model. 49 (9 ) : 2129-2138 (2009 )export record
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Serdar Durdagi , Claudiu T. Supuran , T. Amanda Strom , Nadjmeh Doostdar , Mananjali K. Kumar , Andrew R. Barron , Thomas M. Mavromoustakos , Manthos G. Papadopoulos : In Silico Drug Screening Approach for the Design of Magic Bullets: A Successful Example with Anti-HIV Fullerene Derivatized Amino Acids. J. Chem. Inf. Model. 49 (5 ) : 1139-1143 (2009 )