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Publication search results
found 207 matches
- 2010
- Ammar Abdo, Beining Chen, Christoph Müller, Naomie Salim, Peter Willett:
Ligand-Based Virtual Screening Using Bayesian Networks. J. Chem. Inf. Model. 50(6): 1012-1020 (2010) - Shivani Agarwal, Deepak Dugar, Shiladitya Sengupta:
Ranking Chemical Structures for Drug Discovery: A New Machine Learning Approach. J. Chem. Inf. Model. 50(5): 716-731 (2010) - Hany E. A. Ahmed, Martin Vogt, Jürgen Bajorath:
Design and Evaluation of Bonded Atom Pair Descriptors. J. Chem. Inf. Model. 50(4): 487-499 (2010) - Mahmoud A. Al-Sha'er, Mutasem O. Taha:
Elaborate Ligand-Based Modeling Reveals New Nanomolar Heat Shock Protein 90α Inhibitors. J. Chem. Inf. Model. 50(9): 1706-1723 (2010) - Ghanima Al-Sharrah:
Ranking Using the Copeland Score: A Comparison with the Hasse Diagram. J. Chem. Inf. Model. 50(5): 785-791 (2010) - Jans H. Alzate-Morales, Julio Caballero:
Computational Study of the Interactions between Guanine Derivatives and Cyclin-Dependent Kinase 2 (CDK2) by CoMFA and QM/MM. J. Chem. Inf. Model. 50(1): 110-122 (2010) - Jans H. Alzate-Morales, Ariela Vergara Jaque, Julio Caballero:
Computational Study on the Interaction of N1 Substituted Pyrazole Derivatives with B-Raf Kinase: An Unusual Water Wire Hydrogen-Bond Network and Novel Interactions at the Entrance of the Active Site. J. Chem. Inf. Model. 50(6): 1101-1112 (2010) - Shereena M. Arif, John D. Holliday, Peter Willett:
Inverse Frequency Weighting of Fragments for Similarity-Based Virtual Screening. J. Chem. Inf. Model. 50(8): 1340-1349 (2010) - Pierre Baldi, Ramzi Nasr:
When is Chemical Similarity Significant? The Statistical Distribution of Chemical Similarity Scores and Its Extreme Values. J. Chem. Inf. Model. 50(7): 1205-1222 (2010) - José Batista, Lu Tan, Jürgen Bajorath:
Atom-Centered Interacting Fragments and Similarity Search Applications. J. Chem. Inf. Model. 50(1): 79-86 (2010) - Mary Pat Beavers, Michael C. Myers, Parag P. Shah, Jeremy E. Purvis, Scott L. Diamond, Barry S. Cooperman, Donna M. Huryn, Amos B. Smith III:
Molecular Docking of Cathepsin L Inhibitors in the Binding Site of Papain. J. Chem. Inf. Model. 50(12): 2274 (2010) - Brett R. Beno, David R. Langley:
MORPH: A New Tool for Ligand Design. J. Chem. Inf. Model. 50(6): 1159-1164 (2010) - Jörg Bentzien, Eugene R. Hickey, Raymond A. Kemper, Mark L. Brewer, Jane D. Dyekjær, Stephen P. East, Mark Whittaker:
An in Silico Method for Predicting Ames Activities of Primary Aromatic Amines by Calculating the Stabilities of Nitrenium Ions. J. Chem. Inf. Model. 50(2): 274-297 (2010) - Anders Berglund, Richard D. Head:
PZIM: A Method for Similarity Searching Using Atom Environments and 2D Alignment. J. Chem. Inf. Model. 50(10): 1790-1795 (2010) - Edward J. Bertaccini, Björn Wallner, James R. Trudell, Erik Lindahl:
Modeling Anesthetic Binding Sites within the Glycine Alpha One Receptor Based on Prokaryotic Ion Channel Templates: The Problem with TM4. J. Chem. Inf. Model. 50(12): 2248-2255 (2010) - Michal Brylinski, Jeffrey Skolnick:
Comprehensive Structural and Functional Characterization of the Human Kinome by Protein Structure Modeling and Ligand Virtual Screening. J. Chem. Inf. Model. 50(10): 1839-1854 (2010) - Ignasi Buch, Matt J. Harvey, Toni Giorgino, David P. Anderson, Gianni De Fabritiis:
High-Throughput All-Atom Molecular Dynamics Simulations Using Distributed Computing. J. Chem. Inf. Model. 50(3): 397-403 (2010) - Valérie Campagna-Slater, Andrew G. Arrowsmith, Yong Zhao, Matthieu Schapira:
Pharmacophore Screening of the Protein Data Bank for Specific Binding Site Chemistry. J. Chem. Inf. Model. 50(3): 358-367 (2010) - Nejc Carl, Janez Konc, Blaz Vehar, Dusanka Janezic:
Protein-Protein Binding Site Prediction by Local Structural Alignment. J. Chem. Inf. Model. 50(10): 1906-1913 (2010) - Shek Ling Chan, Paul Labute:
Training a Scoring Function for the Alignment of Small Molecules. J. Chem. Inf. Model. 50(9): 1724-1735 (2010) - I-Jen Chen, Nicolas Foloppe:
Drug-like Bioactive Structures and Conformational Coverage with the LigPrep/ConfGen Suite: Comparison to Programs MOE and Catalyst. J. Chem. Inf. Model. 50(5): 822-839 (2010) - Zhi Chen, Guanghui Tian, Zhen Wang, Hualiang Jiang, Jingshan Shen, Weiliang Zhu:
Multiple Pharmacophore Models Combined with Molecular Docking: A Reliable Way for Efficiently Identifying Novel PDE4 Inhibitors with High Structural Diversity. J. Chem. Inf. Model. 50(4): 615-625 (2010) - Hongming Chen, Yidong Yang, Ola Engkvist:
Molecular Topology Analysis of the Differences between Drugs, Clinical Candidate Compounds, and Bioactive Molecules. J. Chem. Inf. Model. 50(12): 2141-2150 (2010) - Shu Cheng, Masha Y. Niv:
Molecular Dynamics Simulations and Elastic Network Analysis of Protein Kinase B (Akt/PKB) Inactivation. J. Chem. Inf. Model. 50(9): 1602-1610 (2010) - Joo-Young Choi, Melissa J. Davis, Andrew F. Newman, Mark A. Ragan:
A Semantic Web Ontology for Small Molecules and Their Biological Targets. J. Chem. Inf. Model. 50(5): 732-741 (2010) - Alexander Chuprina, Oleg Lukin, Robert Demoiseaux, Alexander Buzko, Alexander Shivanyuk:
Drug- and Lead-likeness, Target Class, and Molecular Diversity Analysis of 7.9 Million Commercially Available Organic Compounds Provided by 29 Suppliers. J. Chem. Inf. Model. 50(4): 470-479 (2010) - Alex M. Clark:
2D Depiction of Fragment Hierarchies. J. Chem. Inf. Model. 50(1): 37-46 (2010) - Ryan G. Coleman, Kim A. Sharp:
Protein Pockets: Inventory, Shape, and Comparison. J. Chem. Inf. Model. 50(4): 589-603 (2010) - Catharine Collar, Moses Lee, W. David Wilson:
Setting Anchor in the Minor Groove: in Silico Investigation into Formamido N-Methylpyrrole and N-Methylimidazole Polyamides Bound by Cognate DNA Sequences. J. Chem. Inf. Model. 50(9): 1611-1622 (2010) - John D. Crabtree, Dinesh P. Mehta, Tina M. Kouri:
An Open-Source Java Platform for Automated Reaction Mapping. J. Chem. Inf. Model. 50(9): 1751-1756 (2010)
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