Docking and chemoinformatic screens for new ligands and targets.

[1]  P J Goodford,et al.  Drug design by the method of receptor fit. , 1984, Journal of medicinal chemistry.

[2]  K. Palczewski,et al.  Crystal Structure of Rhodopsin: A G‐Protein‐Coupled Receptor , 2000, Science.

[3]  D. Vanderwall,et al.  Inhibitors of dihydrodipicolinate reductase, a key enzyme of the diaminopimelate pathway of Mycobacterium tuberculosis. , 2001, Biochimica et biophysica acta.

[4]  B. Shoichet,et al.  Molecular docking and high-throughput screening for novel inhibitors of protein tyrosine phosphatase-1B. , 2002, Journal of medicinal chemistry.

[5]  B. Roth,et al.  Magic shotguns versus magic bullets: selectively non-selective drugs for mood disorders and schizophrenia , 2004, Nature Reviews Drug Discovery.

[6]  E. Bradley,et al.  Performance of 3D-database molecular docking studies into homology models. , 2004, Journal of medicinal chemistry.

[7]  G. Keserű,et al.  Comparative virtual and experimental high-throughput screening for glycogen synthase kinase-3beta inhibitors. , 2005, Journal of medicinal chemistry.

[8]  Tudor I. Oprea,et al.  Integration of Virtual Screening with High-Throughput Flow Cytometry to Identify Novel Small Molecule Formylpeptide Receptor Antagonistss⃞ , 2005, Molecular Pharmacology.

[9]  Tudor I. Oprea,et al.  Virtual and biomolecular screening converge on a selective agonist for GPR30 , 2006, Nature chemical biology.

[10]  A. Leach,et al.  Prediction of Protein—Ligand Interactions. Docking and Scoring: Successes and Gaps , 2006 .

[11]  John P. Overington,et al.  How many drug targets are there? , 2006, Nature Reviews Drug Discovery.

[12]  G. V. Paolini,et al.  Global mapping of pharmacological space , 2006, Nature Biotechnology.

[13]  R. Stevens,et al.  GPCR Engineering Yields High-Resolution Structural Insights into β2-Adrenergic Receptor Function , 2007, Science.

[14]  R. Stevens,et al.  High-resolution crystal structure of an engineered human beta2-adrenergic G protein-coupled receptor. , 2007, Science.

[15]  D. Ostrov,et al.  Discovery of Novel DNA Gyrase Inhibitors by High-Throughput Virtual Screening , 2007, Antimicrobial Agents and Chemotherapy.

[16]  R. Stevens,et al.  High-Resolution Crystal Structure of an Engineered Human β2-Adrenergic G Protein–Coupled Receptor , 2007, Science.

[17]  V. Berdini,et al.  Crystal structure of calf spleen purine nucleoside phosphorylase complexed to a novel purine analogue , 2007, FEBS letters.

[18]  A. Barabasi,et al.  Drug—target network , 2007, Nature Biotechnology.

[19]  Christopher P Austin,et al.  A high-throughput screen for aggregation-based inhibition in a large compound library. , 2007, Journal of medicinal chemistry.

[20]  Gerhard Klebe,et al.  Structural and thermodynamic study on aldose reductase: nitro-substituted inhibitors with strong enthalpic binding contribution. , 2007, Journal of molecular biology.

[21]  In Silico Chemical Library Screening and Experimental Validation of a Novel 9‐Aminoacridine Based Lead‐Inhibitor of Human S‐Adenosylmethionine Decarboxylase. , 2007 .

[22]  Virginie Nahoum,et al.  Discovery of a Highly Active Ligand of Human Pregnane X Receptor: A Case Study from Pharmacophore Modeling and Virtual Screening to “In Vivo” Biological Activity , 2007, Molecular Pharmacology.

[23]  Yi Ma,et al.  Identification of some novel AHAS inhibitors via molecular docking and virtual screening approach. , 2007, Bioorganic & medicinal chemistry.

[24]  Michael J. Keiser,et al.  Relating protein pharmacology by ligand chemistry , 2007, Nature Biotechnology.

[25]  René Meier,et al.  Generation of a homology model of the human histamine H3 receptor for ligand docking and pharmacophore-based screening , 2007, J. Comput. Aided Mol. Des..

[26]  Johannes C. Hermann,et al.  Structure-based activity prediction for an enzyme of unknown function , 2007, Nature.

[27]  D. Rognan,et al.  Selective structure-based virtual screening for full and partial agonists of the beta2 adrenergic receptor. , 2008, Journal of medicinal chemistry.

[28]  Chung-Dar Lu,et al.  Structure‐Based Discovery and Experimental Verification of Novel AI‐2 Quorum Sensing Inhibitors against Vibrio harveyi , 2008, ChemMedChem.

[29]  R. Stevens,et al.  The 2.6 Angstrom Crystal Structure of a Human A2A Adenosine Receptor Bound to an Antagonist , 2008, Science.

[30]  R. Solé,et al.  Data completeness—the Achilles heel of drug-target networks , 2008, Nature Biotechnology.

[31]  S. Kaushal,et al.  A high-throughput screening method for small-molecule pharmacologic chaperones of misfolded rhodopsin. , 2008, Investigative ophthalmology & visual science.

[32]  Angelo D. Favia,et al.  Molecular docking for substrate identification: the short-chain dehydrogenases/reductases. , 2008, Journal of molecular biology.

[33]  A. Pierce,et al.  Docking study yields four novel inhibitors of the protooncogene Pim-1 kinase. , 2008, Journal of medicinal chemistry.

[34]  A. Hopkins.  Network pharmacology: the next paradigm in drug discovery. , 2008, Nature chemical biology.

[35]  Noeris K. Salam,et al.  Novel PPAR‐gamma Agonists Identified from a Natural Product Library: A Virtual Screening, Induced‐Fit Docking and Biological Assay Study , 2007, Chemical biology & drug design.

[36]  Alexander D. MacKerell,et al.  Identification of small molecular weight inhibitors of Src homology 2 domain-containing tyrosine phosphatase 2 (SHP-2) via in silico database screening combined with experimental assay. , 2008, Journal of medicinal chemistry.

[37]  Stefano Costanzi,et al.  A virtual screen for diverse ligands: discovery of selective G protein-coupled receptor antagonists. , 2008, Journal of the American Chemical Society.

[38]  Gebhard F. X. Schertler,et al.  Structure of a β1-adrenergic G-protein-coupled receptor , 2008, Nature.

[39]  Glen E Kellogg,et al.  Novel inhibitors of anthrax edema factor. , 2008, Bioorganic & medicinal chemistry.

[40]  A. Caflisch,et al.  Structure‐based tailoring of compound libraries for high‐throughput screening: Discovery of novel EphB4 kinase inhibitors , 2008, Proteins.

[41]  Bryan L Roth,et al.  Massively parallel screening of the receptorome. , 2008, Combinatorial chemistry & high throughput screening.

[42]  Stefano Costanzi,et al.  Discovery of novel agonists and antagonists of the free fatty acid receptor 1 (FFAR1) using virtual screening. , 2008, Journal of medicinal chemistry.

[43]  Claudio N. Cavasotto,et al.  Discovery of novel chemotypes to a G-protein-coupled receptor through ligand-steered homology modeling and structure-based virtual screening. , 2008, Journal of medicinal chemistry.

[44]  Béla Noszál,et al.  Discovery of novel human histamine H4 receptor ligands by large-scale structure-based virtual screening. , 2008, Journal of medicinal chemistry.

[45]  Kenneth Jones,et al.  Use of the X-ray structure of the beta2-adrenergic receptor for drug discovery. Part 2: Identification of active compounds. , 2008, Bioorganic & medicinal chemistry letters.

[46]  Maria Paola Costi,et al.  Comprehensive mechanistic analysis of hits from high-throughput and docking screens against beta-lactamase. , 2008, Journal of medicinal chemistry.

[47]  P. Bork,et al.  Drug Target Identification Using Side-Effect Similarity , 2008, Science.

[48]  Bruno O. Villoutreix,et al.  Receptor-Based Virtual Ligand Screening for the Identification of Novel CDC25 Phosphatase Inhibitors , 2008, J. Chem. Inf. Model..

[49]  Peter Kolb,et al.  Structure-based discovery of β2-adrenergic receptor ligands , 2009, Proceedings of the National Academy of Sciences.

[50]  B. Shoichet,et al.  Functional annotation and three-dimensional structure of Dr0930 from Deinococcus radiodurans, a close relative of phosphotriesterase in the amidohydrolase superfamily. , 2009, Biochemistry.

[51]  G. Klebe,et al.  Merging chemical and biological space: Structural mapping of enzyme binding pocket space , 2009, Proteins.

[52]  P. Trojer,et al.  Virtual Screening and Biological Characterization of Novel Histone Arginine Methyltransferase PRMT1 Inhibitors , 2009, ChemMedChem.

[53]  Ruben Abagyan,et al.  Identifying conformational changes of the β2 adrenoceptor that enable accurate prediction of ligand/receptor interactions and screening for GPCR modulators , 2009, J. Comput. Aided Mol. Des..

[54]  Philip E. Bourne,et al.  Drug Discovery Using Chemical Systems Biology: Repositioning the Safe Medicine Comtan to Treat Multi-Drug and Extensively Drug Resistant Tuberculosis , 2009, PLoS Comput. Biol..

[55]  M. Milik,et al.  Mapping adverse drug reactions in chemical space. , 2009, Journal of medicinal chemistry.

[56]  Charles L. Brooks,et al.  Community-wide assessment of GPCR structure modelling and ligand docking: GPCR Dock 2008 , 2009, Nature Reviews Drug Discovery.

[57]  Jérôme Hert,et al.  Quantifying Biogenic Bias in Screening Libraries , 2009, Nature chemical biology.