Use of Pharmacophores in Structure-Based Drug Design
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[1] R. Cramer,et al. Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. , 1988, Journal of the American Chemical Society.
[2] P. Willett,et al. Effectiveness of retrieval in similarity searches of chemical databases: a review of performance measures. , 2000, Journal of molecular graphics & modelling.
[3] A. Chamberlin,et al. Blockers of human T cell Kv1.3 potassium channels using de novo ligand design and solid-phase parallel combinatorial chemistry. , 1999, Bioorganic & medicinal chemistry letters.
[4] Weida Tong,et al. QSAR Models Using a Large Diverse Set of Estrogens , 2001, J. Chem. Inf. Comput. Sci..
[5] M C Nicklaus,et al. HIV-1 integrase pharmacophore: discovery of inhibitors through three-dimensional database searching. , 1997, Journal of medicinal chemistry.
[6] Mary E. McGrath,et al. A structural role for hormone in the thyroid hormone receptor , 1995, Nature.
[7] P. Goodford. A computational procedure for determining energetically favorable binding sites on biologically important macromolecules. , 1985, Journal of medicinal chemistry.
[8] P. Chambon,et al. Conformational adaptation of agonists to the human nuclear receptor RARγ , 1998, Nature Structural Biology.
[9] A Palomer,et al. Derivation of pharmacophore and CoMFA models for leukotriene D(4) receptor antagonists of the quinolinyl(bridged)aryl series. , 2000, Journal of medicinal chemistry.
[10] D. Rognan,et al. Protein-based virtual screening of chemical databases. 1. Evaluation of different docking/scoring combinations. , 2000, Journal of medicinal chemistry.
[11] Y. Pommier,et al. Design and discovery of HIV-1 integrase inhibitors , 1997 .
[12] Marvin Waldman,et al. Application of structure‐based focusing to the estrogen receptor , 2001, J. Comput. Chem..
[13] Zbigniew Dauter,et al. Molecular basis of agonism and antagonism in the oestrogen receptor , 1997, Nature.
[14] Osman F. Güner,et al. Pharmacophore perception, development, and use in drug design , 2000 .
[15] Carl R. Woese,et al. Progress in Molecular and Subcellular Biology , 1969, Progress in Molecular and Subcellular Biology.
[16] C. A. Stone,et al. A new class of angiotensin-converting enzyme inhibitors , 1980, Nature.
[17] Gerhard Klebe,et al. What Can We Learn from Molecular Recognition in Protein–Ligand Complexes for the Design of New Drugs? , 1996 .
[18] F. Bushman,et al. Developing a dynamic pharmacophore model for HIV-1 integrase. , 2000, Journal of medicinal chemistry.
[19] Kirsch,et al. Virtual Screening for Bioactive Molecules by Evolutionary De Novo Design Special thanks to Neil R. Taylor for his help in preparation of the manuscript. , 2000, Angewandte Chemie.
[20] F. Bushman,et al. Human Immunodeficiency Virus Type 1 cDNA Integration: New Aromatic Hydroxylated Inhibitors and Studies of the Inhibition Mechanism , 1998, Antimicrobial Agents and Chemotherapy.
[21] Robert Powers,et al. Structure-based design of a novel, potent, and selective inhibitor for MMP-13 utilizing NMR spectroscopy and computer-aided molecular design , 2000 .
[22] D. Goodsell,et al. Automated docking of substrates to proteins by simulated annealing , 1990, Proteins.
[23] L. Bladh,et al. Pharmacophores incorporating numerous excluded volumes defined by X-ray crystallographic structure in three-dimensional database searching: application to the thyroid hormone receptor. , 1998, Journal of medicinal chemistry.
[24] M. Gelb,et al. Adenosine analogues as inhibitors of Trypanosoma brucei phosphoglycerate kinase: elucidation of a novel binding mode for a 2-amino-N(6)-substituted adenosine. , 2000, Journal of medicinal chemistry.
[25] Ronan Bureau,et al. Definition of a Pharmacophore for Partial Agonists of Serotonin 5-HT3 Receptors , 1999, J. Chem. Inf. Comput. Sci..
[26] J M Blaney,et al. A geometric approach to macromolecule-ligand interactions. , 1982, Journal of molecular biology.
[27] J. Baldwin,et al. An alpha-carbon template for the transmembrane helices in the rhodopsin family of G-protein-coupled receptors. , 1997, Journal of molecular biology.
[28] Steven L. Teig,et al. Chemical Function Queries for 3D Database Search , 1994, J. Chem. Inf. Comput. Sci..
[29] C. Fraser,et al. In vitro mutagenesis and the search for structure-function relationships among G protein-coupled receptors. , 1992, The Biochemical journal.
[30] P Willett,et al. Development and validation of a genetic algorithm for flexible docking. , 1997, Journal of molecular biology.
[31] M. Karplus,et al. Functionality maps of binding sites: A multiple copy simultaneous search method , 1991, Proteins.
[32] Hans-Joachim Böhm,et al. The computer program LUDI: A new method for the de novo design of enzyme inhibitors , 1992, J. Comput. Aided Mol. Des..
[33] F. Bushman,et al. Differential inhibition of HIV-1 preintegration complexes and purified integrase protein by small molecules. , 1996, Proceedings of the National Academy of Sciences of the United States of America.
[34] D W Cushman,et al. Design of potent competitive inhibitors of angiotensin-converting enzyme. Carboxyalkanoyl and mercaptoalkanoyl amino acids. , 1977, Biochemistry.
[35] Thomas Lengauer,et al. A fast flexible docking method using an incremental construction algorithm. , 1996, Journal of molecular biology.
[36] Aalt Bast,et al. Comprehensive medicinal chemistry , 1991 .
[37] D. Davies,et al. Three new structures of the core domain of HIV-1 integrase: an active site that binds magnesium. , 1998, Proceedings of the National Academy of Sciences of the United States of America.
[38] M C Nicklaus,et al. Discovery of HIV-1 integrase inhibitors by pharmacophore searching. , 1997, Journal of medicinal chemistry.
[39] A. Baniahmad,et al. Thyroid hormone receptors , 2002 .
[40] V. Mikol,et al. Crystal structures of the catalytic domain of HIV-1 integrase free and complexed with its metal cofactor: high level of similarity of the active site with other viral integrases. , 1998, Journal of molecular biology.
[41] Hugo Kubinyi,et al. 3D QSAR in drug design : theory, methods and applications , 2000 .
[42] A. Cavalli,et al. A new class of nonsteroidal aromatase inhibitors: design and synthesis of chromone and xanthone derivatives and inhibition of the P450 enzymes aromatase and 17 alpha-hydroxylase/C17,20-lyase. , 2001, Journal of medicinal chemistry.
[43] Ulf Norinder,et al. Refinement of Catalyst hypotheses using simplex optimisation , 2000, J. Comput. Aided Mol. Des..
[44] Mark Froimowitz,et al. Homology modeling of the dopamine D2 receptor and its testing by docking of agonists and tricyclic antagonists. , 1994, Journal of medicinal chemistry.
[45] Y. Pommier,et al. Potent inhibitors of human immunodeficiency virus type 1 integrase: identification of a novel four-point pharmacophore and tetracyclines as novel inhibitors. , 1997, Molecular pharmacology.
[46] L. Moore,et al. Pharmacophore analysis of the nuclear oxysterol receptor LXRalpha. , 2001, Journal of medicinal chemistry.
[47] A. Beck‐Sickinger. Structural characterization and binding sites of G-protein-coupled receptors , 1996 .
[48] J. Grembecka,et al. Computer-aided design and activity prediction of leucine aminopeptidase inhibitors , 2000, J. Comput. Aided Mol. Des..
[49] David S. Goodsell,et al. Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function , 1998 .
[50] P. Gund. Three-Dimensional Pharmacophoric Pattern Searching , 1977 .