标题
Challenges and advances in computational docking: 2009 in review
作者
关键词
-
出版物
JOURNAL OF MOLECULAR RECOGNITION
Volume 24, Issue 2, Pages 149-164
出版商
Wiley
发表日期
2010-10-23
DOI
10.1002/jmr.1077
参考文献
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注意：仅列出部分参考文献，下载原文获取全部文献信息。- Identification of preferred carbohydrate binding modes in xenoreactive antibodies by combining conformational filters and binding site maps
- (2010) M. Agostino et al. GLYCOBIOLOGY
- Identification of Orthosteric and Allosteric Site Mutations in M2Muscarinic Acetylcholine Receptors That Contribute to Ligand-selective Signaling Bias
- (2010) Karen J. Gregory et al. JOURNAL OF BIOLOGICAL CHEMISTRY
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- (2010) Fiona M. McRobb et al. Journal of Chemical Information and Modeling
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- (2009) Maoqing Dong et al. BIOCHEMISTRY
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- (2009) José Ignacio Garzon et al. BIOINFORMATICS
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- (2009) Ryan Brenke et al. BIOINFORMATICS
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- (2009) Mahmoud Benltifa et al. BIOORGANIC & MEDICINAL CHEMISTRY
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- (2009) Asif Ahmed et al. BIOORGANIC & MEDICINAL CHEMISTRY
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- (2009) Honglin Li et al. BMC BIOINFORMATICS
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- (2009) Y.-Y. Cho et al. CANCER RESEARCH
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- (2009) Giulio Rastelli et al. Chemical Biology & Drug Design
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- (2009) Alvin R. King et al. CHEMISTRY & BIOLOGY
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- (2009) Maria Letizia Barreca et al. ChemMedChem
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- (2009) Elena Kolomiets et al. ChemMedChem
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- (2009) Kumaran Shanmugasundaram et al. COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING
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- (2009) Dariusz Plewczynski et al. COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING
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- (2009) Bruno Villoutreix et al. COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING
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- (2009) Christopher Corbeil et al. Current Computer-Aided Drug Design
- Explicit Treatment of Water Molecules in Protein-Ligand Docking
- (2009) Oscar Villacanas et al. Current Computer-Aided Drug Design
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- (2009) Peter Kolb et al. CURRENT OPINION IN BIOTECHNOLOGY
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- (2009) Sandor Vajda et al. CURRENT OPINION IN STRUCTURAL BIOLOGY
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- (2009) Peter Kolb et al. CURRENT TOPICS IN MEDICINAL CHEMISTRY
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- (2009) Markus H.J. Seifert DRUG DISCOVERY TODAY
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- (2009) Chandrika B-Rao et al. DRUG DISCOVERY TODAY
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- (2009) Lázaro G. Pérez-Montoto et al. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
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- (2009) Magdalena M. Dailey et al. EXPERIMENTAL AND MOLECULAR PATHOLOGY
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- (2009) M. Taufer et al. IEEE ENGINEERING IN MEDICINE AND BIOLOGY MAGAZINE
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- (2009) Jae Yoon Chung et al. Journal of Chemical Information and Modeling
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- (2009) Pablo Englebienne et al. Journal of Chemical Information and Modeling
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- (2009) S. Nehru Viji et al. Journal of Chemical Information and Modeling
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- (2009) Mark D. Mackey et al. Journal of Chemical Information and Modeling
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- (2009) Manuel Rueda et al. Journal of Chemical Information and Modeling
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- (2009) Rohit Tiwari et al. Journal of Chemical Information and Modeling
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- (2009) Clarisse G. Ricci et al. Journal of Chemical Information and Modeling
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- (2009) Kirk E. Hevener et al. Journal of Chemical Information and Modeling
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- (2009) Violeta I. Pérez-Nueno et al. Journal of Chemical Information and Modeling
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- (2009) Oliver Korb et al. Journal of Chemical Information and Modeling
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- (2009) Hao Fan et al. Journal of Chemical Information and Modeling
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- (2009) Jason B. Cross et al. Journal of Chemical Information and Modeling
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- (2009) Art E. Cho et al. JOURNAL OF CHEMICAL PHYSICS
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- (2009) Weihua Li et al. Journal of Chemical Theory and Computation
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- (2009) Roger S. Armen et al. Journal of Chemical Theory and Computation
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- (2009) Chai Ann Ng et al. Journal of Chemical Theory and Computation
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- (2009) Agata Kranjc et al. Journal of Chemical Theory and Computation
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- (2009) Aurélien Grosdidier et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
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- (2009) Jacopo Sgrignani et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Extension of QM/MM docking and its applications to metalloproteins
- (2009) Art E. Cho et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility
- (2009) Garrett M. Morris et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
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- (2009) Kimberly A. Reynolds et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Scoring confidence index: statistical evaluation of ligand binding mode predictions
- (2009) Maria I. Zavodszky et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Computational study of the heterodimerization between μ and δ receptors
- (2009) Xin Liu et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Detection of ligand binding hot spots on protein surfaces via fragment-based methods: application to DJ-1 and glucocerebrosidase
- (2009) Melissa R. Landon et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Knowing when to give up: early-rejection stratagems in ligand docking
- (2009) Gwyn Skone et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Robust optimization of scoring functions for a target class
- (2009) Markus H. J. Seifert JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Second-generation de novo design: a view from a medicinal chemist perspective
- (2009) Andrea Zaliani et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- The multiple roles of computational chemistry in fragment-based drug design
- (2009) Richard Law et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Homology modelling of the human adenosine A2B receptor based on X-ray structures of bovine rhodopsin, the β2-adrenergic receptor and the human adenosine A2A receptor
- (2009) Farag F. Sherbiny et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
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- (2009) Wendy A. Warr JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Effects of protein conformation in docking: improved pose prediction through protein pocket adaptation
- (2009) Ajay N. Jain JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Virtual fragment screening: an exploration of various docking and scoring protocols for fragments using Glide
- (2009) Sameer Kawatkar et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Energetic analysis of fragment docking and application to structure-based pharmacophore hypothesis generation
- (2009) Kathryn Loving et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Structural Artifacts in Protein−Ligand X-ray Structures: Implications for the Development of Docking Scoring Functions
- (2009) Chresten R. Søndergaard et al. JOURNAL OF MEDICINAL CHEMISTRY
- Automated Docking Screens: A Feasibility Study
- (2009) John J. Irwin et al. JOURNAL OF MEDICINAL CHEMISTRY
- Constrained Peptidomimetics Reveal Detailed Geometric Requirements of Covalent Prolyl Oligopeptidase Inhibitors
- (2009) Janice Lawandi et al. JOURNAL OF MEDICINAL CHEMISTRY
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- (2009) Dariusz Ekonomiuk et al. JOURNAL OF MEDICINAL CHEMISTRY
- Structure-Based Optimization of Potent and Selective Inhibitors of the Tyrosine Kinase Erythropoietin Producing Human Hepatocellular Carcinoma Receptor B4 (EphB4)
- (2009) Karine Lafleur et al. JOURNAL OF MEDICINAL CHEMISTRY
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- (2009) Rolando Perez-Pineiro et al. JOURNAL OF MEDICINAL CHEMISTRY
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- (2009) Marco A. Loza-Mejía et al. JOURNAL OF MOLECULAR GRAPHICS & MODELLING
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- (2009) Sara A. Moura-Tamames et al. JOURNAL OF MOLECULAR GRAPHICS & MODELLING
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- (2009) Khaled H. Barakat et al. JOURNAL OF MOLECULAR GRAPHICS & MODELLING
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- (2009) Haizhen Zhong et al. JOURNAL OF MOLECULAR GRAPHICS & MODELLING
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- (2009) Victor Giménez-Oya et al. JOURNAL OF MOLECULAR MODELING
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- (2009) Fedor N. Novikov et al. JOURNAL OF MOLECULAR MODELING
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- (2009) Siwei Zhang et al. JOURNAL OF MOLECULAR MODELING
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- (2009) Maria I. Zavodszky et al. JOURNAL OF MOLECULAR RECOGNITION
- Analysis of full and partial agonists binding to β2-adrenergic receptor suggests a role of transmembrane helix V in agonist-specific conformational changes
- (2009) Vsevolod Katritch et al. JOURNAL OF MOLECULAR RECOGNITION
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- (2009) Zunnan Huang et al. JOURNAL OF PHYSICAL CHEMISTRY B
- Importance of Ligand Reorganization Free Energy in Protein−Ligand Binding-Affinity Prediction
- (2009) Chao-Yie Yang et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
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- (2009) Alpeshkumar K. Malde et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
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- (2009) Sandro Cosconati et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
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- (2009) Mark Agostino et al. MOLECULAR IMMUNOLOGY
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- (2009) Aurora D. Costache et al. MOLECULAR PHARMACEUTICS
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- (2009) K. J. Miller et al. MOLECULAR PHARMACOLOGY
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- (2009) Yu Chen et al. Nature Chemical Biology
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- (2009) Mayako Michino et al. NATURE REVIEWS DRUG DISCOVERY
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- (2009) Patrick A. Holt et al. NUCLEIC ACIDS RESEARCH
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- (2009) D. G. Teotico et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
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- (2009) P. Kolb et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
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- (2009) Rhiju Das et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
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- (2009) Alexander Schug et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
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- (2009) Ian W. Davis et al. PROTEIN SCIENCE
- Structural insights into recognition of β2-glycoprotein I by the lipoprotein receptors
- (2009) Dmitri Beglov et al. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
- DOCK 6: Combining techniques to model RNA-small molecule complexes
- (2009) P. T. Lang et al. RNA
- Modelling substrate specificity and enantioselectivity for lipases and esterases by substrate-imprinted docking
- (2009) P Benjamin Juhl et al. BMC STRUCTURAL BIOLOGY
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- (2009) Megan L Peach et al. Journal of Cheminformatics
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- (2009) Zsolt Bikadi et al. Journal of Cheminformatics
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- (2009) Alfonso T. García-Sosa et al. Quantitative structure-activity relationships & combinatorial science
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- (2008) Ashutosh Kumar et al. Journal of Chemical Information and Modeling
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- (2008) Olga Yuzlenko et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
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- (2008) Johannes Kirchmair et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
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- (2008) Erin S. D. Bolstad et al. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
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- (2008) Christoph Hartmann et al. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
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- (2008) N. M. F. S. A. Cerqueira et al. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
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- (2008) Arvind Sivasubramanian et al. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
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- (2008) V.-P. Jaakola et al. SCIENCE
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