Fragment-Based Screening by X-ray Crystallography

[1]  E. A. O'neill,et al.  Molecular basis for p38 protein kinase inhibitor specificity. , 1998, Biochemistry.

[2]  S. Wilhelm,et al.  Synthesis and pharmacological characterization of a potent, orally active p38 kinase inhibitor. , 2002, Bioorganic & medicinal chemistry letters.

[3]  Jane A. Endicott,et al.  Structure-based design of a potent purine-based cyclin-dependent kinase inhibitor , 2002, Nature Structural Biology.

[4]  Tudor I. Oprea,et al.  The Design of Leadlike Combinatorial Libraries. , 1999, Angewandte Chemie.

[5]  D E Griswold,et al.  Pharmacological profile of SB 203580, a selective inhibitor of cytokine suppressive binding protein/p38 kinase, in animal models of arthritis, bone resorption, endotoxin shock and immune function. , 1996, The Journal of pharmacology and experimental therapeutics.

[6]  Pascal Furet,et al.  Structure-based design and protein X-ray analysis of a protein kinase inhibitor. , 2002, Bioorganic & medicinal chemistry letters.

[7]  Stephen R. Johnson,et al.  Molecular properties that influence the oral bioavailability of drug candidates. , 2002, Journal of medicinal chemistry.

[8]  Kam Y. J. Zhang,et al.  A family of phosphodiesterase inhibitors discovered by cocrystallography and scaffold-based drug design , 2005, Nature Biotechnology.

[9]  G. Klebe,et al.  Knowledge-based scoring function to predict protein-ligand interactions. , 2000, Journal of molecular biology.

[10]  Anna Vulpetti,et al.  3-Aminopyrazole inhibitors of CDK2/cyclin A as antitumor agents. 1. Lead finding. , 2004, Journal of medicinal chemistry.

[11]  L. Johnson,et al.  Effects of Phosphorylation of Threonine 160 on Cyclin-dependent Kinase 2 Structure and Activity* , 1999, The Journal of Biological Chemistry.

[12]  Richard D. Taylor,et al.  Improved protein–ligand docking using GOLD , 2003, Proteins.

[13]  L. Tong,et al.  Inhibition of p38 MAP kinase by utilizing a novel allosteric binding site , 2002, Nature Structural Biology.

[14]  R. Davis,et al.  MKK3- and MKK6-regulated gene expression is mediated by the p38 mitogen-activated protein kinase signal transduction pathway , 1996, Molecular and cellular biology.

[15]  Paul Watson,et al.  A web-based platform for virtual screening. , 2003, Journal of molecular graphics & modelling.

[16]  Paul F Jackson,et al.  Pyridinylimidazole based p38 MAP kinase inhibitors. , 2002, Current topics in medicinal chemistry.

[17]  S. Chakravarty.  Chapter 18. Inhibitors of p38α MAP kinase , 2002 .

[18]  A H Calvert,et al.  Identification of novel purine and pyrimidine cyclin-dependent kinase inhibitors with distinct molecular interactions and tumor cell growth inhibition profiles. , 2000, Journal of medicinal chemistry.

[19]  Elizabeth J. Goldsmith,et al.  Acquisition of Sensitivity of Stress-activated Protein Kinases to the p38 Inhibitor, SB 203580, by Alteration of One or More Amino Acids within the ATP Binding Pocket* , 1998, The Journal of Biological Chemistry.

[20]  G. Bemis,et al.  Properties of known drugs. 2. Side chains. , 1999, Journal of medicinal chemistry.

[21]  J. Breed,et al.  Imidazo[1,2-a]pyridines: a potent and selective class of cyclin-dependent kinase inhibitors identified through structure-based hybridisation. , 2003, Bioorganic & medicinal chemistry letters.

[22]  Pickett,et al.  Computational methods for the prediction of 'drug-likeness' , 2000, Drug discovery today.

[23]  Harren Jhoti,et al.  High-throughput crystallography for lead discovery in drug design , 2002, Nature Reviews Drug Discovery.

[24]  Michael J. Hartshorn,et al.  AstexViewerTM †: a visualisation aid for structure-based drug design , 2002, J. Comput. Aided Mol. Des..

[25]  Punit Marathe,et al.  N-(cycloalkylamino)acyl-2-aminothiazole inhibitors of cyclin-dependent kinase 2. N-[5-[[[5-(1,1-dimethylethyl)-2-oxazolyl]methyl]thio]-2-thiazolyl]-4- piperidinecarboxamide (BMS-387032), a highly efficacious and selective antitumor agent. , 2004, Journal of medicinal chemistry.

[26]  Paul G Wyatt,et al.  Detection of ligands from a dynamic combinatorial library by X-ray crystallography. , 2003, Angewandte Chemie.

[27]  D. E. Clark,et al.  Flexible docking using tabu search and an empirical estimate of binding affinity , 1998, Proteins.

[28]  R. Weichselbaum,et al.  Activation of p38 Mitogen-activated Protein Kinase by c-Abl-dependent and -independent Mechanisms* , 1996, The Journal of Biological Chemistry.

[29]  J. Gasteiger,et al.  Automatic generation of 3D-atomic coordinates for organic molecules , 1990 .

[30]  A. Bitonti,et al.  Crystal structure of human cyclin-dependent kinase 2 in complex with the adenine-derived inhibitor H717. , 2001, Journal of medicinal chemistry.

[31]  L. Johnson,et al.  Probing the ATP ribose-binding domain of cyclin-dependent kinases 1 and 2 with O(6)-substituted guanine derivatives. , 2002, Journal of medicinal chemistry.

[32]  J. Madwed,et al.  Structure-activity relationships of the p38alpha MAP kinase inhibitor 1-(5-tert-butyl-2-p-tolyl-2H-pyrazol-3-yl)-3-[4-(2-morpholin-4-yl-ethoxy)naph- thalen-1-yl]urea (BIRB 796). , 2003, Journal of medicinal chemistry.

[33]  Yoshiaki Washio,et al.  Anilinopyrazole as selective CDK2 inhibitors: design, synthesis, biological evaluation, and X-ray crystallographic analysis. , 2003, Bioorganic & medicinal chemistry letters.

[34]  K D Watenpaugh,et al.  The Cyclin-dependent Kinases cdk2 and cdk5 Act by a Random, Anticooperative Kinetic Mechanism* , 2001, The Journal of Biological Chemistry.

[35]  A. Gill,et al.  New lead generation strategies for protein kinase inhibitors - fragment based screening approaches. , 2004, Mini reviews in medicinal chemistry.

[36]  Christopher W Murray,et al.  Identification of novel p38alpha MAP kinase inhibitors using fragment-based lead generation. , 2005, Journal of medicinal chemistry.

[37]  Ajay,et al.  The SHAPES strategy: an NMR-based approach for lead generation in drug discovery. , 1999, Chemistry & biology.

[38]  Tudor I. Oprea,et al.  Is There a Difference between Leads and Drugs? A Historical Perspective , 2001, J. Chem. Inf. Comput. Sci..

[39]  Jean-Pierre Marquette,et al.  SAR and X-ray. A new approach combining fragment-based screening and rational drug design: application to the discovery of nanomolar inhibitors of Src SH2. , 2002, Journal of medicinal chemistry.

[40]  M. Congreve,et al.  A 'rule of three' for fragment-based lead discovery? , 2003, Drug discovery today.

[41]  Jiahuai Han,et al.  Characterization of the Structure and Function of a Novel MAP Kinase Kinase (MKK6) (*) , 1996, The Journal of Biological Chemistry.

[42]  Tudor I. Oprea.  Current trends in lead discovery: Are we looking for the appropriate properties? , 2002, J. Comput. Aided Mol. Des..

[43]  G. Bemis,et al.  The properties of known drugs. 1. Molecular frameworks. , 1996, Journal of medicinal chemistry.

[44]  H. Jhoti,et al.  Structure-based screening of low-affinity compounds. , 2002, Drug discovery today.

[45]  L Bibbs,et al.  A MAP kinase targeted by endotoxin and hyperosmolarity in mammalian cells. , 1994, Science.

[46]  E. Vasiliauskas,et al.  Efficacy and safety of retreatment with anti-tumor necrosis factor antibody (infliximab) to maintain remission in Crohn's disease. , 1999, Gastroenterology.

[47]  M. Feldmann,et al.  Role of cytokines in rheumatoid arthritis. , 1996, Annual review of immunology.

[48]  J. Madwed,et al.  Pyrazole urea-based inhibitors of p38 MAP kinase: from lead compound to clinical candidate. , 2002, Journal of medicinal chemistry.

[49]  Brian Dymock,et al.  Design and Characterization of Libraries of Molecular Fragments for Use in NMR Screening against Protein Targets , 2004, J. Chem. Inf. Model..

[50]  John Regan,et al.  The non-diaryl heterocycle classes of p38 MAP kinase inhibitors. , 2002, Current topics in medicinal chemistry.

[51]  Paul Greengard,et al.  Pharmacological inhibitors of cyclin-dependent kinases. , 2002, Trends in pharmacological sciences.

[52]  F. Lombardo,et al.  Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings , 1997 .

[53]  P Willett,et al.  Development and validation of a genetic algorithm for flexible docking. , 1997, Journal of molecular biology.

[54]  B G Benson,et al.  Prevention of chemotherapy-induced alopecia in rats by CDK inhibitors. , 2001, Science.

[55]  Christopher W Murray,et al.  Fragment-based lead discovery using X-ray crystallography. , 2005, Journal of medicinal chemistry.

[56]  G. Bemis,et al.  Kinase inhibitors and the case for CH…O hydrogen bonds in protein–ligand binding , 2002, Proteins.

[57]  M L Foster,et al.  Potential of p38 inhibitors in the treatment of rheumatoid arthritis. , 2000, Drug news & perspectives.

[58]  Andrew R. Leach,et al.  Molecular Complexity and Its Impact on the Probability of Finding Leads for Drug Discovery , 2001, J. Chem. Inf. Comput. Sci..

[59]  L Meijer,et al.  Cyclin-dependent kinases: initial approaches to exploit a novel therapeutic target. , 1999, Pharmacology & therapeutics.

[60]  R. Glen,et al.  Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation. , 1995, Journal of molecular biology.

[61]  A. Hopkins,et al.  Ligand efficiency: a useful metric for lead selection. , 2004, Drug discovery today.

[62]  D. Lane,et al.  Inhibitors of cyclin-dependent kinases as anti-cancer therapeutics. , 2000, Current medicinal chemistry.

[63]  Vicki L. Nienaber,et al.  Discovering novel ligands for macromolecules using X-ray crystallographic screening , 2000, Nature Biotechnology.