Validating and Understanding Ring Conformations Using Small Molecule Crystallographic Data
暂无分享,去创建一个
Robin Taylor | Jason C. Cole | Tjelvar S. G. Olsson | John W. Liebeschuetz | Simon J. Cottrell | Robin Taylor | J. Cole | J. Liebeschuetz
[1] Patrick McCabe,et al. New software for statistical analysis of Cambridge Structural Database data , 2011, Journal of applied crystallography.
[2] Stephen D Pickett,et al. The impact of aromatic ring count on compound developability: further insights by examining carbo- and hetero-aromatic and -aliphatic ring types. , 2011, Drug discovery today.
[3] K. Ishikawa,et al. Kinetic and crystallographic analyses of the catalytic domain of chitinase from Pyrococcus furiosus– the role of conserved residues in the active site , 2010, The FEBS journal.
[4] Woody Sherman,et al. ConfGen: A Conformational Search Method for Efficient Generation of Bioactive Conformers , 2010, J. Chem. Inf. Model..
[5] Benjamin A. Ellingson,et al. Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database , 2010, J. Chem. Inf. Model..
[6] C. Humblet,et al. Escape from flatland: increasing saturation as an approach to improving clinical success. , 2009, Journal of medicinal chemistry.
[7] W. Pitt,et al. Heteroaromatic rings of the future. , 2009, Journal of medicinal chemistry.
[8] R. Dwek,et al. Structural Characterization of the 1918 Influenza Virus H1N1 Neuraminidase , 2008, Journal of Virology.
[9] B. Kuhn,et al. Small Molecule Conformational Preferences Derived from Crystal Structure Data. A Medicinal Chemistry Focused Analysis , 2008, J. Chem. Inf. Model..
[10] R. Abagyan,et al. The Liganding of Glycolipid Transfer Protein Is Controlled by Glycolipid Acyl Structure , 2006, PLoS biology.
[11] T. A. Jones,et al. The Uppsala Electron-Density Server. , 2004, Acta crystallographica. Section D, Biological crystallography.
[12] Jie Luo,et al. Retrieval of Crystallographically-Derived Molecular Geometry Information , 2004, J. Chem. Inf. Model..
[13] Gavin Harper,et al. Drug rings database with web interface. A tool for identifying alternative chemical rings in lead discovery programs. , 2003, Journal of medicinal chemistry.
[14] Miklos Feher,et al. Property Distributions: Differences Between Drugs, Natural Products, and Molecules from Combinatorial Chemistry. , 2003 .
[15] Jun Xu. A new approach to finding natural chemical structure classes. , 2002, Journal of medicinal chemistry.
[16] F. Allen. The Cambridge Structural Database: a quarter of a million crystal structures and rising. , 2002, Acta crystallographica. Section B, Structural science.
[17] S. Gåseidnes,et al. Structural insights into the catalytic mechanism of a family 18 exo-chitinase , 2001, Proceedings of the National Academy of Sciences of the United States of America.
[18] G. Schneider,et al. Scaffold architecture and pharmacophoric properties of natural products and trade drugs: application in the design of natural product-based combinatorial libraries. , 2001, Journal of combinatorial chemistry.
[19] Alan H. Lipkus,et al. Exploring Chemical Rings in a Simple Topological-Descriptor Space , 2001, J. Chem. Inf. Comput. Sci..
[20] B. Shoichet,et al. Crystal Structures of Substrate and Inhibitor Complexes with AmpC β-Lactamase: Possible Implications for Substrate-Assisted Catalysis , 2000 .
[21] N. Kaneko,et al. Crystal structure of annexin V with its ligand K-201 as a calcium channel activity inhibitor. , 1997, Journal of molecular biology.
[22] Ramaswamy Nilakantan,et al. Database diversity assessment: New ideas, concepts, and tools , 1997, J. Comput. Aided Mol. Des..
[23] G. Bemis,et al. The properties of known drugs. 1. Molecular frameworks. , 1996, Journal of medicinal chemistry.
[24] Robin Taylor,et al. Comparison of conformer distributions in the crystalline state with conformational energies calculated by ab initio techniques , 1996, J. Comput. Aided Mol. Des..
[25] C. Sander,et al. Errors in protein structures , 1996, Nature.
[26] F. Fleming,et al. 3-Cyano-1-[4-(1,3-dithian-2-yl)butyl]-1,4,5,6-tetrahydropyridine , 1996 .
[27] Gerhard Klebe,et al. Comparison of Automatic Three-Dimensional Model Builders Using 639 X-ray Structures , 1994, J. Chem. Inf. Comput. Sci..
[28] F. Allen,et al. Symmetry‐modified conformational mapping and classification of the medium rings from crystallographic data. III. endo‐unsaturated seven‐membered rings , 1994 .
[29] J. G. Vinter,et al. Symmetry-modified conformational mapping and classification of the medium rings from crystallographic data. II: exo-unsaturated and heterocyclic seven-membered rings , 1994 .
[30] L. Johnson,et al. Design of inhibitors of glycogen phosphorylase: a study of alpha- and beta-C-glucosides and 1-thio-beta-D-glucose compounds. , 1994, Biochemistry.
[31] J. Gasteiger,et al. FROM ATOMS AND BONDS TO THREE-DIMENSIONAL ATOMIC COORDINATES : AUTOMATIC MODEL BUILDERS , 1993 .
[32] F. Allen,et al. Symmetry-modified conformational mapping and classification of the medium rings from crystallographic data. I. Cycloheptane , 1993 .
[33] Eiji Ōsawa,et al. An efficient algorithm for searching low-energy conformers of cyclic and acyclic molecules , 1993 .
[34] L. Johnson,et al. X-Ray crystallographic analysis of 2,6-anhydro-N-methyl-D-glycero-D-ido-heptonamide: the first example of a simple glucose analogue with a skew boat structure , 1993 .
[35] R. Huber,et al. Accurate Bond and Angle Parameters for X-ray Protein Structure Refinement , 1991 .
[36] Klaus Gubernator,et al. Generic shapes for the conformation analysis of macrocyclic structures , 1988 .
[37] G J Williams,et al. The Protein Data Bank: a computer-based archival file for macromolecular structures. , 1978, Archives of biochemistry and biophysics.
[38] G J Williams,et al. The Protein Data Bank: a computer-based archival file for macromolecular structures. , 1977, Journal of molecular biology.
[39] D. Cremer,et al. General definition of ring puckering coordinates , 1975 .
[40] Kenneth S. Pitzer,et al. The Thermodynamics and Molecular Structure of Cyclopentane1 , 1947 .