Fragment virtual screening based on Bayesian categorization for discovering novel VEGFR-2 scaffolds
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Shuai Lu | Jing Pan | Yu Jiao | Yanmin Zhang | Xiao Xiong | Haichun Liu | Ting Ran | Jinxing Xu | Anyang Xu | Xin Qiao | Zhihao Shi | Tao Lu | Yadong Chen | T. Ran | Haichun Liu | Shuai Lu | Yanmin Zhang | A. Xu | T. Lu | Yadong Chen | Jinxing Xu | X. Xiong | Yu Jiao | Xin Qiao | Jing Pan | Zhihao Shi
[1] Li Di,et al. Development of QSAR models for microsomal stability: identification of good and bad structural features for rat, human and mouse microsomal stability , 2010, J. Comput. Aided Mol. Des..
[2] David S. Wishart,et al. DrugBank 4.0: shedding new light on drug metabolism , 2013, Nucleic Acids Res..
[3] I. Akritopoulou‐Zanze,et al. Synthesis and biological evaluation of 5-substituted 1,4-dihydroindeno[1,2-c]pyrazoles as multitargeted receptor tyrosine kinase inhibitors. , 2007, Bioorganic & medicinal chemistry letters.
[4] Ben Shneiderman,et al. Tree visualization with tree-maps: 2-d space-filling approach , 1992, TOGS.
[5] Frank Oellien,et al. Enhanced CACTVS Browser of the Open NCI Database , 2002, J. Chem. Inf. Comput. Sci..
[6] Sun Choi,et al. In silico classification of adenosine receptor antagonists using Laplacian-modified naïve Bayesian, support vector machine, and recursive partitioning. , 2010, Journal of molecular graphics & modelling.
[7] Tao Lu,et al. Fragment-based strategy for structural optimization in combination with 3D-QSAR , 2013, Journal of Computer-Aided Molecular Design.
[8] Zhiqiang Bai,et al. Development and strategies of VEGFR-2/KDR inhibitors. , 2012, Future medicinal chemistry.
[9] Jian Wang,et al. Novel Strategy for Three-Dimensional Fragment-Based Lead Discovery , 2011, J. Chem. Inf. Model..
[10] Ryan G. Coleman,et al. ZINC: A Free Tool to Discover Chemistry for Biology , 2012, J. Chem. Inf. Model..
[11] M. Congreve,et al. Fragment-based lead discovery , 2004, Nature Reviews Drug Discovery.
[12] M. Socinski,et al. Multitargeted receptor tyrosine kinase inhibition: an antiangiogenic strategy in non-small cell lung cancer. , 2011, Cancer treatment reviews.
[13] Stephen J Boyer,et al. Small molecule inhibitors of KDR (VEGFR-2) kinase: an overview of structure activity relationships. , 2002, Current topics in medicinal chemistry.
[14] Darko Butina,et al. Unsupervised Data Base Clustering Based on Daylight's Fingerprint and Tanimoto Similarity: A Fast and Automated Way To Cluster Small and Large Data Sets , 1999, J. Chem. Inf. Comput. Sci..
[15] Michael M. Mysinger,et al. Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking , 2012, Journal of medicinal chemistry.
[16] Mark McGann,et al. FRED Pose Prediction and Virtual Screening Accuracy , 2011, J. Chem. Inf. Model..
[17] Konstantin V Balakin,et al. VEGF/VEGFR signalling as a target for inhibiting angiogenesis , 2007, Expert opinion on investigational drugs.
[18] David Kombo,et al. Comparative Study on the Use of Docking and Bayesian Categorization To Predict Ligand Binding to Nicotinic Acetylcholine Receptors (nAChRs) Subtypes , 2013, J. Chem. Inf. Model..
[19] Youyong Li,et al. ADMET evaluation in drug discovery. 12. Development of binary classification models for prediction of hERG potassium channel blockage. , 2012, Molecular pharmaceutics.
[20] Tao Lu,et al. An Integrated Virtual Screening Approach for VEGFR-2 Inhibitors , 2013, J. Chem. Inf. Model..
[21] Nanda Ghoshal,et al. Combinatorial Library Enumeration and Lead Hopping using Comparative Interaction Fingerprint Analysis and Classical 2D QSAR Methods for Seeking Novel GABAA α3 Modulators , 2009, J. Chem. Inf. Model..
[22] Haichun Liu,et al. De novo design of N-(pyridin-4-ylmethyl)aniline derivatives as KDR inhibitors: 3D-QSAR, molecular fragment replacement, protein-ligand interaction fingerprint, and ADMET prediction , 2012, Molecular Diversity.
[23] Monya Baker,et al. Fragment-based lead discovery grows up , 2012, Nature Reviews Drug Discovery.
[24] Ruifeng Liu,et al. QSAR Classification Model for Antibacterial Compounds and Its Use in Virtual Screening , 2012, J. Chem. Inf. Model..
[25] Tingjun Hou,et al. ADME evaluation in drug discovery , 2002, Journal of molecular modeling.
[26] Maria Kontoyianni,et al. Evaluation of docking performance: comparative data on docking algorithms. , 2004, Journal of medicinal chemistry.
[27] I. D. de Esch,et al. KLIFS: a knowledge-based structural database to navigate kinase-ligand interaction space. , 2014, Journal of medicinal chemistry.
[28] Philip Prathipati,et al. Global Bayesian Models for the Prioritization of Antitubercular Agents , 2008, J. Chem. Inf. Model..
[29] William J. Welsh,et al. Fragment-based Shape Signatures: a new tool for virtual screening and drug discovery , 2013, Journal of Computer-Aided Molecular Design.
[30] Stefan Wetzel,et al. The Scaffold Tree - Visualization of the Scaffold Universe by Hierarchical Scaffold Classification , 2007, J. Chem. Inf. Model..
[31] S. Davidsen,et al. 1,4-Dihydroindeno[1,2-c]pyrazoles with acetylenic side chains as novel and potent multitargeted receptor tyrosine kinase inhibitors with low affinity for the hERG ion channel. , 2007, Journal of medicinal chemistry.
[32] Mark Whittaker,et al. The multiple roles of computational chemistry in fragment-based drug design , 2009, J. Comput. Aided Mol. Des..
[33] Yongbo Hu,et al. Comparison of Several Molecular Docking Programs: Pose Prediction and Virtual Screening Accuracy , 2009, J. Chem. Inf. Model..
[34] M. Stahl,et al. Chemical Fragment Spaces for de novo Design. , 2007 .
[35] G. Bemis,et al. BREED: Generating novel inhibitors through hybridization of known ligands. Application to CDK2, p38, and HIV protease. , 2004, Journal of medicinal chemistry.
[36] David S. Wishart,et al. DrugBank: a knowledgebase for drugs, drug actions and drug targets , 2007, Nucleic Acids Res..
[37] P. Leeson,et al. Drug discovery: Chemical beauty contest , 2012, Nature.
[38] A. Voet,et al. Fragment based drug design: from experimental to computational approaches. , 2012, Current medicinal chemistry.
[39] Alex M. Clark,et al. 2D Depiction of Fragment Hierarchies , 2009, J. Chem. Inf. Model..
[40] John P. Overington,et al. ChEMBL: a large-scale bioactivity database for drug discovery , 2011, Nucleic Acids Res..
[41] Mark A. Murcko,et al. Virtual screening : an overview , 1998 .
[42] Didier Rognan,et al. Assessing the Scaffold Diversity of Screening Libraries , 2006, J. Chem. Inf. Model..
[43] G. Bemis,et al. The properties of known drugs. 1. Molecular frameworks. , 1996, Journal of medicinal chemistry.
[44] Jian-Ping Zhou,et al. Combined SVM-based and docking-based virtual screening for retrieving novel inhibitors of c-Met. , 2011, European journal of medicinal chemistry.
[45] S. Davidsen,et al. 1,4-Dihydroindeno[1,2-c]pyrazoles as novel multitargeted receptor tyrosine kinase inhibitors. , 2006, Bioorganic & Medicinal Chemistry Letters.
[46] Robert C. Glen,et al. Winnow based identification of potent hERG inhibitors in silico: comparative assessment on different datasets , 2012, Journal of Cheminformatics.
[47] Thierry Langer,et al. The Protein Data Bank (PDB), its related services and software tools as key components for in silico guided drug discovery. , 2008, Journal of medicinal chemistry.
[48] Xiaoyang Xia,et al. Classification of kinase inhibitors using a Bayesian model. , 2004, Journal of medicinal chemistry.
[49] I. Akritopoulou‐Zanze,et al. Hit-to-lead optimization of 1,4-dihydroindeno[1,2-c]pyrazoles as a novel class of KDR kinase inhibitors. , 2006, Bioorganic & medicinal chemistry letters.
[50] Malcolm J. McGregor,et al. Clustering of Large Databases of Compounds: Using the MDL "Keys" as Structural Descriptors , 1997, J. Chem. Inf. Comput. Sci..
[51] Qian Li,et al. Drug-likeness analysis of traditional Chinese medicines: 1. property distributions of drug-like compounds, non-drug-like compounds and natural compounds from traditional Chinese medicines , 2012, Journal of Cheminformatics.
[52] M. Radi,et al. Vascular endothelial growth factor (VEGF) receptors: drugs and new inhibitors. , 2012, Journal of medicinal chemistry.
[53] M. Congreve,et al. Recent developments in fragment-based drug discovery. , 2008, Journal of medicinal chemistry.
[54] Tingjun Hou,et al. Recent development and application of virtual screening in drug discovery: an overview. , 2004, Current pharmaceutical design.
[55] Sarah R. Langdon,et al. Scaffold Diversity of Exemplified Medicinal Chemistry Space , 2011, J. Chem. Inf. Model..
[56] Alain Calvet,et al. Molecular Property eXplorer: A Novel Approach to Visualizing SAR Using Tree-Maps and Heatmaps , 2005, J. Chem. Inf. Model..
[57] W. F. Hoffman,et al. Optimization of the indolyl quinolinone class of KDR (VEGFR-2) kinase inhibitors: effects of 5-amido- and 5-sulphonamido-indolyl groups on pharmacokinetics and hERG binding. , 2004, Bioorganic & medicinal chemistry letters.
[58] Anne Mai Wassermann,et al. Efficient search of chemical space: navigating from fragments to structurally diverse chemotypes. , 2013, Journal of medicinal chemistry.
[59] Michael M. Hann,et al. RECAP — Retrosynthetic Combinatorial Analysis Procedure: A Powerful New Technique for Identifying Privileged Molecular Fragments with Useful Applications in Combinatorial Chemistry. , 1998 .