Mercury 4.0: from visualization to analysis, design and prediction
暂无分享,去创建一个
Patrick McCabe | Peter T. A. Galek | Elna Pidcock | Peter A. Wood | Simon J. Cottrell | Clare F. Macrae | Joanna S. Stevens | Ioana Sovago | Michael Platings | Greg P. Shields | Matthew Towler | C. Macrae | Patrick McCabe | E. Pidcock | P. Wood | J. Stevens | G. P. Shields | Matthew Towler | I. Şovago | Michael Platings
[1] Derui Liu,et al. ACC , 2020, Catalysis from A to Z.
[2] Sakinah,et al. Vol. , 2020, New Medit.
[3] Gautam R Desiraju,et al. Crystal Engineering: An Outlook for the Future. , 2019, Angewandte Chemie.
[4] J. Ellena,et al. Esterification of the free carboxylic group from the lutidinic acid ligand as a tool to improve the cytotoxicity of Ru(ii) complexes , 2019, Inorganic Chemistry Frontiers.
[5] Sten O. Nilsson Lill,et al. Elucidating an Amorphous Form Stabilization Mechanism for Tenapanor Hydrochloride: Crystal Structure Analysis Using X-ray Diffraction, NMR Crystallography, and Molecular Modeling. , 2018, Molecular pharmaceutics.
[6] Patrick McCabe,et al. Knowledge-Based Conformer Generation Using the Cambridge Structural Database , 2018, J. Chem. Inf. Model..
[7] Amy A Sarjeant,et al. Evaluating Competing Intermolecular Interactions through Molecular Electrostatic Potentials and Hydrogen-Bond Propensities , 2018 .
[8] J. Cole,et al. Improved crystal structure solution from powder diffraction data by the use of conformational information , 2017, Acta Crystallographica Section A Foundations and Advances.
[9] M. López-Ibáñez,et al. Improved performance of crystal structure solution from powder diffraction data through parameter tuning of a simulated annealing algorithm , 2017 .
[10] T. Leyssens,et al. A Study of Fasoracetam's Solid State Forms: A Potential Anti-Alzheimer Pharmaceutical. , 2017, Journal of pharmaceutical sciences.
[11] Peyman Z. Moghadam,et al. Development of a Cambridge Structural Database Subset: A Collection of Metal-Organic Frameworks for Past, Present, and Future , 2017 .
[12] Ian J. Bruno,et al. The next dimension of structural science communication: simple 3D printing directly from a crystal structure , 2017 .
[13] I. Bruno,et al. Cambridge Structural Database , 2002 .
[14] Powder X-ray diffraction of darunavir ethanolate, C27H37N3O7S(C2H5OH) , 2015, Powder Diffraction.
[15] Cheryl L. Doherty,et al. The integration of solid‐form informatics into solid‐form selection , 2015, The Journal of pharmacy and pharmacology.
[16] P. Naumov,et al. Perpetually self-propelling chiral single crystals. , 2015, Journal of the American Chemical Society.
[17] J. McMahon,et al. A molecular picture of the problems in ensuring structural purity of tazofelone , 2014 .
[18] Jian-rong Wang,et al. Structural and physicochemical aspects of hydrochlorothiazide co-crystals , 2014 .
[19] Colin R. Groom,et al. Knowledge-based approaches to co-crystal design , 2014 .
[20] E. Wang,et al. Four Polyoxonibate-Based Inorganic–Organic Hybrids Assembly from Bicapped Heteropolyoxonibate with Effective Antitumor Activity , 2014 .
[21] Tjelvar S. G. Olsson,et al. Evaluation of molecular crystal structures using Full Interaction Maps , 2013 .
[22] Graham Buckton,et al. Application of hydrogen-bond propensity calculations to an indomethacin-nicotinamide (1:1) co-crystal , 2013 .
[23] H. Titi,et al. Coordination polymers of flexible polycarboxylic acids with metal ions. V. polymeric frameworks of 5-(3,5-dicarboxybenzyloxy)-3-pyridine carboxylic acid with Cd(II), Cu(II), Co(II), Mn(II) and Ni(II) ions; synthesis, structure, and magnetic properties , 2013 .
[24] Complementing high-throughput X-ray powder diffraction data with quantum-chemical calculations: Application to piroxicam form III. , 2012, Journal of pharmaceutical sciences.
[25] Valerie J. Gillet,et al. Development and validation of an improved algorithm for overlaying flexible molecules , 2012, Journal of Computer-Aided Molecular Design.
[26] Patrick McCabe,et al. New software for statistical analysis of Cambridge Structural Database data , 2011, Journal of applied crystallography.
[27] L. Fábián,et al. New solid forms of artemisinin obtained through cocrystallisation , 2010 .
[28] Miranda L. Cheney,et al. Supramolecular Architectures of Meloxicam Carboxylic Acid Cocrystals, a Crystal Engineering Case Study , 2010 .
[29] Frank H. Allen,et al. Truly prospective prediction: inter- and intramolecular hydrogen bonding , 2010 .
[30] David J. Watkin,et al. Chemical crystallography–science, technology or a black art , 2010 .
[31] Jason C. Cole,et al. WebCSD: the online portal to the Cambridge Structural Database , 2010, Journal of applied crystallography.
[32] Peter T. A. Galek,et al. Knowledge-based H-bond prediction to aid experimental polymorph screening , 2009 .
[33] László Fábián,et al. Cambridge Structural Database Analysis of Molecular Complementarity in Cocrystals , 2009 .
[34] C. Macrae,et al. Mercury CSD 2.0 – new features for the visualization and investigation of crystal structures , 2008 .
[35] Peter T. A. Galek,et al. Knowledge-based model of hydrogen-bonding propensity in organic crystals. , 2007, Acta crystallographica. Section B, Structural science.
[36] P. Kuppusamy,et al. Structure and Oxygen-Sensing Paramagnetic Properties of a New Lithium 1,8,15,22-Tetraphenoxyphthalocyanine Radical Probe for Biological Oximetry , 2007 .
[37] M. Jansen,et al. Crystal structure and chemical bonding of the high-temperature phase of AgN3. , 2007, Inorganic chemistry.
[38] Jason C. Cole,et al. DASH: a program for crystal structure determination from powder diffraction data , 2006 .
[39] Robin Taylor,et al. Mercury: visualization and analysis of crystal structures , 2006 .
[40] Alan R. Kennedy,et al. Solving molecular crystal structures from laboratory X-ray powder diffraction data with DASH: the state of the art and challenges , 2005 .
[41] Jie Luo,et al. Retrieval of Crystallographically-Derived Molecular Geometry Information , 2004, J. Chem. Inf. Model..
[42] Owen Johnson,et al. CIF applications. XV. enCIFer: a program for viewing, editing and visualizing CIFs , 2004 .
[43] Jian Song,et al. 2‐(2‐Oxopyrrolidin‐1‐yl)butyramide , 2003 .
[44] R. Davey,et al. Hydration in molecular crystals: A Cambridge structural database analysis , 2003 .
[46] Robin Taylor,et al. New software for searching the Cambridge Structural Database and visualizing crystal structures. , 2002, Acta crystallographica. Section B, Structural science.
[47] F. Allen. The Cambridge Structural Database: a quarter of a million crystal structures and rising. , 2002, Acta crystallographica. Section B, Structural science.
[48] P. Willett,et al. SuperStar: improved knowledge-based interaction fields for protein binding sites. , 2001, Journal of molecular biology.
[49] Robin Taylor,et al. IsoStar: A library of information about nonbonded interactions , 1997, J. Comput. Aided Mol. Des..
[50] P Willett,et al. Development and validation of a genetic algorithm for flexible docking. , 1997, Journal of molecular biology.
[51] A. Gavezzotti,et al. Are Crystal Structures Predictable , 1994 .
[52] A. Gavezzotti,et al. Geometry of the Intermolecular X-H.cntdot..cntdot..cntdot.Y (X, Y = N, O) Hydrogen Bond and the Calibration of Empirical Hydrogen-Bond Potentials , 1994 .
[53] T. Sugawara,et al. Tautomerizaton of 2-Carboxy-1,3-dibenzo[a,c]tropolone in the Solid State. Possibility of a Symmetrical Structure of the Enol Form , 1992 .
[54] T. Ishida,et al. Structure of 5-methoxy-2-([4-methoxy-3,5-dimethyl-2-pyridinyl) methyl]sulfinyl)-1H-benzimidazole (omeprazole). , 1989, Acta crystallographica. Section C, Crystal structure communications.
[55] A. Domenicano,et al. Structural studies of benzene derivatives. III. The crystal and molecular structure of p-nitrobenzamide , 1977 .