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Report on the sixth blind test of organic crystal structure prediction methods.
Reilly, Anthony M; Cooper, Richard I; Adjiman, Claire S; Bhattacharya, Saswata; Boese, A Daniel; Brandenburg, Jan Gerit; Bygrave, Peter J; Bylsma, Rita; Campbell, Josh E; Car, Roberto; Case, David H; Chadha, Renu; Cole, Jason C; Cosburn, Katherine; Cuppen, Herma M; Curtis, Farren; Day, Graeme M; DiStasio, Robert A; Dzyabchenko, Alexander; van Eijck, Bouke P; Elking, Dennis M; van den Ende, Joost A; Facelli, Julio C; Ferraro, Marta B; Fusti-Molnar, Laszlo; Gatsiou, Christina Anna; Gee, Thomas S; de Gelder, René; Ghiringhelli, Luca M; Goto, Hitoshi; Grimme, Stefan; Guo, Rui; Hofmann, Detlef W M; Hoja, Johannes; Hylton, Rebecca K; Iuzzolino, Luca; Jankiewicz, Wojciech; de Jong, Daniël T; Kendrick, John; de Klerk, Niek J J; Ko, Hsin Yu; Kuleshova, Liudmila N; Li, Xiayue; Lohani, Sanjaya; Leusen, Frank J J; Lund, Albert M; Lv, Jian; Ma, Yanming; Marom, Noa; Masunov, Artëm E.
Afiliación
  • Reilly AM; The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, England.
  • Cooper RI; Chemical Crystallography, Chemistry Research Laboratory, Mansfield Road, Oxford OX1 3TA, England.
  • Adjiman CS; Department of Chemical Engineering, Centre for Process Systems Engineering, Imperial College London, London SW7 2AZ, England.
  • Bhattacharya S; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany.
  • Boese AD; Department of Chemistry, Institute of Physical and Theoretical Chemistry, University of Graz, Heinrichstraße 28/IV, 8010 Graz, Austria.
  • Brandenburg JG; Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Rheinische Friedrich-Wilhelms Universität Bonn, Beringstraße 4, 53115 Bonn, Germany.
  • Bygrave PJ; School of Chemistry, University of Southampton, Southampton SO17 1BJ, England.
  • Bylsma R; Radboud University, Institute for Molecules and Materials, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands.
  • Campbell JE; School of Chemistry, University of Southampton, Southampton SO17 1BJ, England.
  • Car R; Department of Chemistry, Princeton University, Princeton, NJ 08544, USA.
  • Case DH; School of Chemistry, University of Southampton, Southampton SO17 1BJ, England.
  • Chadha R; University Institute of Pharmaceutical Sciences, Panjab University, Chandigarh, India.
  • Cole JC; The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, England.
  • Cosburn K; Department of Physics and Engineering Physics, Tulane University, New Orleans, LA 70118, USA.
  • Cuppen HM; Radboud University, Institute for Molecules and Materials, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands.
  • Curtis F; Department of Physics and Engineering Physics, Tulane University, New Orleans, LA 70118, USA.
  • Day GM; School of Chemistry, University of Southampton, Southampton SO17 1BJ, England.
  • DiStasio RA; Department of Chemistry, Princeton University, Princeton, NJ 08544, USA.
  • Dzyabchenko A; Karpov Institute of Physical Chemistry, Moscow, Russia.
  • van Eijck BP; Utrecht University, The Netherlands.
  • Elking DM; OpenEye Scientific Software, 9 Bisbee Court, Suite D, Santa Fe, NM 87508, USA.
  • van den Ende JA; Radboud University, Institute for Molecules and Materials, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands.
  • Facelli JC; Center for High Performance Computing, University of Utah, 155 South 1452 East Room 405, Salt Lake City, UT 84112-0190, USA.
  • Ferraro MB; Departamento de Física and Ifiba (CONICET) Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, Pab. I (1428), Buenos Aires, Argentina.
  • Fusti-Molnar L; OpenEye Scientific Software, 9 Bisbee Court, Suite D, Santa Fe, NM 87508, USA.
  • Gatsiou CA; Department of Chemical Engineering, Centre for Process Systems Engineering, Imperial College London, London SW7 2AZ, England.
  • Gee TS; School of Chemistry, University of Southampton, Southampton SO17 1BJ, England.
  • de Gelder R; Radboud University, Institute for Molecules and Materials, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands.
  • Ghiringhelli LM; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany.
  • Goto H; Educational Programs on Advanced Simulation Engineering, Toyohashi University of Technology, 1-1 Hibarigaoka, Tempaku-cho, Toyohashi, Aichi 441-8580, Japan.
  • Grimme S; Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Rheinische Friedrich-Wilhelms Universität Bonn, Beringstraße 4, 53115 Bonn, Germany.
  • Guo R; Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, England.
  • Hofmann DW; CRS4, Parco Scientifico e Tecnologico, POLARIS, Edificio 1, 09010 PULA, Italy.
  • Hoja J; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany.
  • Hylton RK; Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, England.
  • Iuzzolino L; Department of Chemistry, University College London, 20 Gordon Street, London WC1H 0AJ, England.
  • Jankiewicz W; Institute of Chemistry, University of Silesia, Szkolna 9, 40-006 Katowice, Poland.
  • de Jong DT; Radboud University, Institute for Molecules and Materials, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands.
  • Kendrick J; The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, England.
  • de Klerk NJ; Radboud University, Institute for Molecules and Materials, Heyendaalseweg 135, 6525 AJ Nijmegen, The Netherlands.
  • Ko HY; Department of Chemistry, Princeton University, Princeton, NJ 08544, USA.
  • Kuleshova LN; FlexCryst, Schleifweg 23, 91080 Uttenreuth, Germany.
  • Li X; Chemical Crystallography, Chemistry Research Laboratory, Mansfield Road, Oxford OX1 3TA, England.
  • Lohani S; Department of Physics and Engineering Physics, Tulane University, New Orleans, LA 70118, USA.
  • Leusen FJ; The Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, England.
  • Lund AM; Department of Chemical Engineering, Centre for Process Systems Engineering, Imperial College London, London SW7 2AZ, England.
  • Lv J; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany.
  • Ma Y; Fritz-Haber-Institut der Max-Planck-Gesellschaft, Faradayweg 4-6, 14195, Berlin, Germany.
  • Marom N; Department of Chemistry, Institute of Physical and Theoretical Chemistry, University of Graz, Heinrichstraße 28/IV, 8010 Graz, Austria.
  • Masunov AE; Mulliken Center for Theoretical Chemistry, Institut für Physikalische und Theoretische Chemie, Rheinische Friedrich-Wilhelms Universität Bonn, Beringstraße 4, 53115 Bonn, Germany.
Acta Crystallogr B Struct Sci Cryst Eng Mater ; 72(Pt 4): 439-59, 2016 08 01.
Article en En | MEDLINE | ID: mdl-27484368
The sixth blind test of organic crystal structure prediction (CSP) methods has been held, with five target systems: a small nearly rigid molecule, a polymorphic former drug candidate, a chloride salt hydrate, a co-crystal and a bulky flexible molecule. This blind test has seen substantial growth in the number of participants, with the broad range of prediction methods giving a unique insight into the state of the art in the field. Significant progress has been seen in treating flexible molecules, usage of hierarchical approaches to ranking structures, the application of density-functional approximations, and the establishment of new workflows and `best practices' for performing CSP calculations. All of the targets, apart from a single potentially disordered Z' = 2 polymorph of the drug candidate, were predicted by at least one submission. Despite many remaining challenges, it is clear that CSP methods are becoming more applicable to a wider range of real systems, including salts, hydrates and larger flexible molecules. The results also highlight the potential for CSP calculations to complement and augment experimental studies of organic solid forms.
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Clinical_trials / Guideline / Prognostic_studies / Risk_factors_studies Idioma: En Revista: Acta Crystallogr B Struct Sci Cryst Eng Mater Año: 2016 Tipo del documento: Article País de afiliación: Reino Unido Pais de publicación: Reino Unido
Texto completo
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Texto completo: 1 Colección: 01-internacional Base de datos: MEDLINE Tipo de estudio: Clinical_trials / Guideline / Prognostic_studies / Risk_factors_studies Idioma: En Revista: Acta Crystallogr B Struct Sci Cryst Eng Mater Año: 2016 Tipo del documento: Article País de afiliación: Reino Unido Pais de publicación: Reino Unido