Design of compound libraries for fragment screening

[1]  K. Tam,et al.  High throughput solubility determination with application to selection of compounds for fragment screening. , 2008, Bioorganic & medicinal chemistry.

[2]  T. Hesterkamp,et al.  Fragment-based activity space: smaller is better. , 2008, Current opinion in chemical biology.

[3]  M. Congreve,et al.  Recent developments in fragment-based drug discovery. , 2008, Journal of medicinal chemistry.

[4]  Karl Edman,et al.  Novel prostaglandin D synthase inhibitors generated by fragment-based drug design. , 2008, Journal of medicinal chemistry.

[5]  Gianni Chessari,et al.  Application of fragment-based lead generation to the discovery of novel, cyclic amidine beta-secretase inhibitors with nanomolar potency, cellular activity, and high ligand efficiency. , 2007, Journal of medicinal chemistry.

[6]  Rutger H A Folmer,et al.  Discovery of a novel warhead against beta-secretase through fragment-based lead generation. , 2007, Journal of medicinal chemistry.

[7]  Glyn Williams,et al.  Fragment-based screening using X-ray crystallography and NMR spectroscopy. , 2007, Current opinion in chemical biology.

[8]  N. Blomberg,et al.  An integrated approach to fragment-based lead generation: philosophy, strategy and case studies from AstraZeneca's drug discovery programmes. , 2007, Current topics in medicinal chemistry.

[9]  P. Hajduk,et al.  A decade of fragment-based drug design: strategic advances and lessons learned , 2007, Nature Reviews Drug Discovery.

[10]  Mark Whittaker,et al.  Fragment screening by biochemical assay , 2006, Expert opinion on drug discovery.

[11]  Thierry Kogej,et al.  Multifingerprint Based Similarity Searches for Targeted Class Compound Selection , 2006, J. Chem. Inf. Model..

[12]  P. Hajduk,et al.  Discovery of a potent inhibitor of the antiapoptotic protein Bcl-xL from NMR and parallel synthesis. , 2006, Journal of medicinal chemistry.

[13]  Jennifer R. Krumrine,et al.  Statistical tools for virtual screening. , 2005, Journal of medicinal chemistry.

[14]  Edgar Jacoby,et al.  Library design for fragment based screening. , 2005, Current topics in medicinal chemistry.

[15]  Jens Sadowski,et al.  Structure Modification in Chemical Databases , 2005 .

[16]  Jon Read,et al.  Structure-based design of protein tyrosine phosphatase-1B inhibitors. , 2005, Bioorganic & medicinal chemistry letters.

[17]  J. Andrew Grant,et al.  Small Molecule Shape-Fingerprints , 2005, J. Chem. Inf. Model..

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

[19]  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..

[20]  T. O'Brien,et al.  Fragment-based drug discovery. , 2004, Journal of medicinal chemistry.

[21]  Daniel A Erlanson,et al.  Tethering: fragment-based drug discovery. , 2004, Annual review of biophysics and biomolecular structure.

[22]  M. Randal,et al.  Potent small-molecule binding to a dynamic hot spot on IL-2. , 2003, Journal of the American Chemical Society.

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

[24]  Ramaswamy Nilakantan,et al.  A fresh look at pharmaceutical screening library design. , 2003, Drug discovery today.

[25]  R. J. Herr,et al.  5-Substituted-1H-tetrazoles as carboxylic acid isosteres: medicinal chemistry and synthetic methods. , 2002, Bioorganic & medicinal chemistry.

[26]  W. Delano.  Unraveling hot spots in binding interfaces: progress and challenges. , 2002, Current opinion in structural biology.

[27]  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..

[28]  D. Kostrewa,et al.  Novel inhibitors of DNA gyrase: 3D structure based biased needle screening, hit validation by biophysical methods, and 3D guided optimization. A promising alternative to random screening. , 2000, Journal of medicinal chemistry.

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

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

[31]  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..

[32]  A. Bogan,et al.  Anatomy of hot spots in protein interfaces. , 1998, Journal of molecular biology.

[33]  Darren R. Flower,et al.  On the Properties of Bit String-Based Measures of Chemical Similarity , 1998, J. Chem. Inf. Comput. Sci..

[34]  P. Krogsgaard‐Larsen,et al.  AMPA receptor agonists: synthesis, protolytic properties, and pharmacology of 3-isothiazolol bioisosteres of glutamic acid. , 1997, Journal of medicinal chemistry.

[35]  P. Hajduk,et al.  Discovering High-Affinity Ligands for Proteins: SAR by NMR , 1996, Science.

[36]  Robert D Clark,et al.  Neighborhood behavior: a useful concept for validation of "molecular diversity" descriptors. , 1996, Journal of medicinal chemistry.

[37]  Karen N. Allen,et al.  An Experimental Approach to Mapping the Binding Surfaces of Crystalline Proteins , 1996 .

[38]  J. A. Grant,et al.  A Gaussian Description of Molecular Shape , 1995 .

[39]  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..

[40]  M. Karplus,et al.  Functionality maps of binding sites: A multiple copy simultaneous search method , 1991, Proteins.

[41]  P. Goodford.  A computational procedure for determining energetically favorable binding sites on biologically important macromolecules. , 1985, Journal of medicinal chemistry.

[42]  W. Jencks,et al.  On the attribution and additivity of binding energies. , 1981, Proceedings of the National Academy of Sciences of the United States of America.

[43]  Richard O. Roblin,et al.  Studies in Chemotherapy. VII. A Theory of the Relation of Structure to Activity of Sulfanilamide Type Compounds1 , 1942 .

[44]  L. A. Bassalygo,et al.  Hash codes , 1997, Proceedings of IEEE International Symposium on Information Theory.

[45]  Robin Taylor,et al.  Simulation Analysis of Experimental Design Strategies for Screening Random Compounds as Potential New Drugs and Agrochemicals , 1995, J. Chem. Inf. Comput. Sci..

[46]  C. Lipinski,et al.  pKa, Log P and MedChem CLOGP Fragment Values of Acidic Heterocyclic Potential Bioisosteres , 1991 .

[47]  Michael F. Lynch,et al.  Analysis of structural characteristics of chemical compounds in a large computer-based file. Part II. Atom-centred fragments , 1970 .