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Publication search results
found 275 matches
- 2009
- Mark Agostino, Cassandra Jene, Tristan Boyle, Paul A. Ramsland, Elizabeth Yuriev:
Molecular Docking of Carbohydrate Ligands to Antibodies: Structural Validation against Crystal Structures. J. Chem. Inf. Model. 49(12): 2749-2760 (2009) - Daniel R. Albaugh, L. Mark Hall, Dennis W. Hill, Tzipporah M. Kertesz, Marc Parham, Lowell H. Hall, David F. Grant:
Prediction of HPLC Retention Index Using Artificial Neural Networks and IGroup E-State Indices. J. Chem. Inf. Model. 49(4): 788-799 (2009) - Stefano Alcaro, Anna Artese, Francesca Ceccherini-Silberstein, Francesco Ortuso, Carlo-Federico Perno, Tobias Sing, Valentina Svicher:
Molecular Dynamics and Free Energy Studies on the Wild-Type and Mutated HIV-1 Protease Complexed with Four Approved Drugs: Mechanism of Binding and Drug Resistance. J. Chem. Inf. Model. 49(7): 1751-1761 (2009) - Jans H. Alzate-Morales, Julio Caballero, Ariela Vergara Jaque, Fernando D. González Nilo:
Insights into the Structural Basis of N2 and O6 Substituted Guanine Derivatives as Cyclin-Dependent Kinase 2 (CDK2) Inhibitors: Prediction of the Binding Modes and Potency of the inhibitors by Docking and ONIOM Calculations. J. Chem. Inf. Model. 49(4): 886-899 (2009) - Carolina Horta Andrade, Kerly F. M. Pasqualoto, Elizabeth I. Ferreira, Anton J. Hopfinger:
Rational Design and 3D-Pharmacophore Mapping of 5′-Thiourea-Substituted α-Thymidine Analogues as Mycobacterial TMPK Inhibitors. J. Chem. Inf. Model. 49(4): 1070-1078 (2009) - Nicos Angelopoulos, Andreas Hadjiprocopis, Malcolm D. Walkinshaw:
Bayesian Model Averaging for Ligand Discovery. J. Chem. Inf. Model. 49(6): 1547-1557 (2009) - J. Christian Baber, David C. Thompson, Jason B. Cross, Christine Humblet:
GARD: A Generally Applicable Replacement for RMSD. J. Chem. Inf. Model. 49(8): 1889-1900 (2009) - Pierre Baldi, Daniel S. Hirschberg:
An Intersection Inequality Sharper than the Tanimoto Triangle Inequality for Efficiently Searching Large Databases. J. Chem. Inf. Model. 49(8): 1866-1870 (2009) - Shay Bar-Haim, Ayelet Aharon, Tal Ben-Moshe, Yael Marantz, Hanoch Senderowitz:
SeleX-CS: A New Consensus Scoring Algorithm for Hit Discovery and Lead Optimization. J. Chem. Inf. Model. 49(3): 623-633 (2009) - Sohini Basu, Srikanta Sen:
Turning a Mesophilic Protein into a Thermophilic One: A Computational Approach Based on 3D Structural Features. J. Chem. Inf. Model. 49(7): 1741-1750 (2009) - Andreas Bender, Jeremy L. Jenkins, Josef Scheiber, Sai Chetan K. Sukuru, Meir Glick, John W. Davies:
How Similar Are Similarity Searching Methods? A Principal Component Analysis of Molecular Descriptor Space. J. Chem. Inf. Model. 49(1): 108-119 (2009) - Rikke Bergmann, Tommy Liljefors, Morten Dahl Sørensen, Ismael Zamora:
SHOP: Receptor-Based Scaffold HOPping by GRID-Based Similarity Searches. J. Chem. Inf. Model. 49(3): 658-669 (2009) - Kristian Birchall, Valerie J. Gillet, Peter Willett, Pierre Ducrot, Claude Luttmann:
Use of Reduced Graphs To Encode Bioisosterism for Similarity-Based Virtual Screening. J. Chem. Inf. Model. 49(6): 1330-1346 (2009) - Pascal Bonnet, Dimitris K. Agrafiotis, Fangqiang Zhu, Eric J. Martin:
Conformational Analysis of Macrocycles: Finding What Common Search Methods Miss. J. Chem. Inf. Model. 49(10): 2242-2259 (2009) - Tim ten Brink, Thomas E. Exner:
Influence of Protonation, Tautomeric, and Stereoisomeric States on Protein-Ligand Docking Results. J. Chem. Inf. Model. 49(6): 1535-1546 (2009) - Marian D. Brodney, Arthur D. Brosius, Tracy Gregory, Steven D. Heck, Jacquelyn L. Klug-McLeod, Christopher S. Poss:
Project-Focused Activity and Knowledge Tracker: A Unified Data Analysis, Collaboration, and Workflow Tool for Medicinal Chemistry Project Teams. J. Chem. Inf. Model. 49(12): 2639-2649 (2009) - Simone Brogi, Maria Kladi, Constantinos Vagias, Panagiota Papazafiri, Vassilios Roussis, Andrea Tafi:
Pharmacophore Modeling for Qualitative Prediction of Antiestrogenic Activity. J. Chem. Inf. Model. 49(11): 2489-2497 (2009) - Agostino Bruno, Antonio Entrena Guadix, Gabriele Costantino:
Molecular Dynamics Simulation of the Heterodimeric mGluR2/5HT2A Complex. An Atomistic Resolution Study of a Potential New Target in Psychiatric Conditions. J. Chem. Inf. Model. 49(6): 1602-1616 (2009) - Robert E. Buntrock:
Information and Emotion: The Emergent Affective Paradigm in Information Behavior Research and Theory. J. Chem. Inf. Model. 49(8): 2011 (2009) - Robert E. Buntrock:
Write Like a Chemist. J. Chem. Inf. Model. 49(8): 2011-2012 (2009) - Robert E. Buntrock:
The Chicago Guide to Your Career in Science. A Toolkit for Students and Postdocs. J. Chem. Inf. Model. 49(9): 2152 (2009) - Frank R. Burden, Mitchell J. Polley, David A. Winkler:
Toward Novel Universal Descriptors: Charge Fingerprints. J. Chem. Inf. Model. 49(3): 710-715 (2009) - Valérie Campagna-Slater, Matthieu Schapira:
Evaluation of Virtual Screening as a Tool for Chemical Genetic Applications. J. Chem. Inf. Model. 49(9): 2082-2091 (2009) - Lars Carlsson, Ernst Ahlberg Helgee, Scott Boyer:
Interpretation of Nonlinear QSAR Models Applied to Ames Mutagenicity Data. J. Chem. Inf. Model. 49(11): 2551-2558 (2009) - Fergal P. Casey, Emilie Pihan, Denis C. Shields:
Discovery of Small Molecule Inhibitors of Protein-Protein Interactions Using Combined Ligand and Target Score Normalization. J. Chem. Inf. Model. 49(12): 2708-2717 (2009) - Cornel Catana:
Simple Idea to Generate Fragment and Pharmacophore Descriptors and Their Implications in Chemical Informatics. J. Chem. Inf. Model. 49(3): 543-548 (2009) - Indu R. Chandrashekaran, Gita Subba Rao, Sudha M. Cowsik:
Molecular Modeling of the Peptide Agonist-Binding Site in a Neurokinin-2 Receptor. J. Chem. Inf. Model. 49(7): 1734-1740 (2009) - Shailendra S. Chaudhaery, Kuldeep K. Roy, Anil K. Saxena:
Consensus Superiority of the Pharmacophore-Based Alignment, Over Maximum Common Substructure (MCS): 3D-QSAR Studies on Carbamates as Acetylcholinesterase Inhibitors. J. Chem. Inf. Model. 49(6): 1590-1601 (2009) - Jonathan H. Chen, Pierre Baldi:
No Electron Left Behind: A Rule-Based Expert System To Predict Chemical Reactions and Reaction Mechanisms. J. Chem. Inf. Model. 49(9): 2034-2043 (2009) - Hongming Chen, Ulf Borjesson, Ola Engkvist, Thierry Kogej, Mats Svensson, Niklas Blomberg, Dirk Weigelt, Jeremy N. Burrows, Tim Lange:
ProSAR: A New Methodology for Combinatorial Library Design. J. Chem. Inf. Model. 49(3): 603-614 (2009)
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