Integrating Statistical Predictions and Experimental Verifications for Enhancing Protein-Chemical Interaction Predictions in Virtual Screening
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Hiroki Kobayashi | Yasubumi Sakakibara | Kentaro Torii | Nobuyoshi Nagamine | Takayuki Shirakawa | Yusuke Minato | Masaya Imoto | Y. Sakakibara | M. Imoto | Yusuke Minato | Nobuyoshi Nagamine | Hiroki Kobayashi | Kentaro Torii | Takayuki Shirakawa
[1] Alexander D. MacKerell,et al. Identification and validation of human DNA ligase inhibitors using computer-aided drug design. , 2008, Journal of medicinal chemistry.
[2] J. Gasteiger,et al. FROM ATOMS AND BONDS TO THREE-DIMENSIONAL ATOMIC COORDINATES : AUTOMATIC MODEL BUILDERS , 1993 .
[3] B. Roth,et al. The Multiplicity of Serotonin Receptors: Uselessly Diverse Molecules or an Embarrassment of Riches? , 2000 .
[4] Satoshi Niijima,et al. GLIDA: GPCR—ligand database for chemical genomics drug discovery—database and tools update , 2007, Nucleic Acids Res..
[5] Chris H. Q. Ding,et al. PSoL: a positive sample only learning algorithm for finding non-coding RNA genes , 2006, Bioinform..
[6] K. Palczewski,et al. Crystal Structure of Rhodopsin: A G‐Protein‐Coupled Receptor , 2000, Science.
[7] David A. Gough,et al. Virtual Screen for Ligands of Orphan G Protein-Coupled Receptors , 2005, J. Chem. Inf. Model..
[8] Igor V. Tetko,et al. Virtual Computational Chemistry Laboratory – Design and Description , 2005, J. Comput. Aided Mol. Des..
[9] Gerhard Hessler,et al. Drug Design Strategies for Targeting G‐Protein‐Coupled Receptors , 2002, Chembiochem : a European journal of chemical biology.
[10] Christina Gloeckner,et al. Modern Applied Statistics With S , 2003 .
[11] K. Fidelis,et al. Interaction Model Based on Local Protein Substructures Generalizes to the Entire Structural Enzyme‐Ligand Space. , 2009 .
[12] Yasubumi Sakakibara,et al. Statistical prediction of protein-chemical interactions based on chemical structure and mass spectrometry data , 2007, Bioinform..
[13] T. N. Bhat,et al. The Protein Data Bank , 2000, Nucleic Acids Res..
[14] M. Burghammer,et al. Crystal structure of the human β2 adrenergic G-protein-coupled receptor , 2007, Nature.
[15] David S Goodsell,et al. Structure-based virtual screening and biological evaluation of Mycobacterium tuberculosis adenosine 5'-phosphosulfate reductase inhibitors. , 2008, Journal of medicinal chemistry.
[16] C. Roselli,et al. The effect of anabolic–androgenic steroids on aromatase activity and androgen receptor binding in the rat preoptic area , 1998, Brain Research.
[17] Holger Gohlke,et al. The Amber biomolecular simulation programs , 2005, J. Comput. Chem..
[18] P Willett,et al. Development and validation of a genetic algorithm for flexible docking. , 1997, Journal of molecular biology.
[19] Vladimir Vapnik,et al. Statistical learning theory , 1998 .
[20] S. Lampel,et al. The druggable genome: an update. , 2005, Drug discovery today.
[21] Egon L. Willighagen,et al. The Blue Obelisk—Interoperability in Chemical Informatics , 2006, J. Chem. Inf. Model..
[22] Fernand Labrie,et al. Comparison of crystal structures of human androgen receptor ligand‐binding domain complexed with various agonists reveals molecular determinants responsible for binding affinity , 2006, Protein science : a publication of the Protein Society.
[23] Manfred Burghammer,et al. Crystal structure of the human beta2 adrenergic G-protein-coupled receptor. , 2007, Nature.
[24] D M Desiderio,et al. Mass spectrometric characterization of the human androgen receptor ligand-binding domain expressed in Escherichia coli. , 2001, Biochemistry.
[25] Jyoti R. Patel,et al. Antidiabetic activity of passive nonsteroidal glucocorticoid receptor modulators. , 2005, Journal of medicinal chemistry.
[26] David S. Wishart,et al. DrugBank: a knowledgebase for drugs, drug actions and drug targets , 2007, Nucleic Acids Res..
[27] John Platt,et al. Probabilistic Outputs for Support vector Machines and Comparisons to Regularized Likelihood Methods , 1999 .
[28] Mark Stidham,et al. Identification of novel inhibitors of methionyl-tRNA synthetase (MetRS) by virtual screening. , 2008, Bioorganic & medicinal chemistry letters.
[29] J W Funder,et al. Cimetidine, a histamine H2 receptor antagonist, occupies androgen receptors. , 1979, Journal of Clinical Endocrinology and Metabolism.
[30] Xin Chen,et al. Effect of Molecular Descriptor Feature Selection in Support Vector Machine Classification of Pharmacokinetic and Toxicological Properties of Chemical Agents , 2004, J. Chem. Inf. Model..
[31] Brian K. Shoichet,et al. Molecular docking using shape descriptors , 1992 .
[32] Ram Samudrala,et al. Prediction of HIV-1 Protease Inhibitor Resistance using a Protein–Inhibitor Flexible Docking Approach , 2005, Antiviral therapy.
[33] Jean-Philippe Vert,et al. Protein-ligand interaction prediction: an improved chemogenomics approach , 2008, Bioinform..
[34] Takashi Kamikubo,et al. (+)-(2R,5S)-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethyl-N-[6-(trifluoromethyl)pyridin-3- yl]piperazine-1-carboxamide (YM580) as an orally potent and peripherally selective nonsteroidal androgen receptor antagonist. , 2006, Journal of medicinal chemistry.
[35] David S. Goodsell,et al. Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function , 1998, J. Comput. Chem..