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Crystal Structure Prediction and the Cambridge Structural Database
Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals, 2001A computer program has been written to attempt prediction of likely polymorphs of small organic molecules, using a genetic algorithm. The cost function used is based not on energy but the intermolecular atom pair distances as seen in the Cambridge database, for selected similar molecules to the target.
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Assessment of a Cambridge Structural Database-Driven Overlay Program
Journal of Chemical Information and Modeling, 2014We recently published an improved methodology for overlaying multiple flexible ligands and an extensive data set for validating pharmacophore programs. Here, we combine these two developments and present evidence of the effectiveness of the new overlay methodology at predicting correct superimpositions for systems with varying levels of complexity. The
Ilenia, Giangreco +3 more
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Automatic detection of molecular symmetry in the Cambridge Structural Database
Acta Crystallographica Section B Structural Science, 2001A method for the detection of approximate molecular symmetry in crystal structures has been developed. The point-group symmetry is assigned to each molecule and the relevant symmetry elements can be visualized, superimposed on the molecule. The method has been validated against reference structures with exact symmetry subjected to small random ...
J C, Cole +5 more
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Use of vector processing to search the Cambridge Structural Database
Journal of Chemical Information and Computer Sciences, 1990The Cambridge Structural Database (CSD) is a vast numerical resource of crystallographic data. The January 1989 release contains over 70,000 entries, and the data acquisition rate currently increases about 15% per annum. To be able to provide adequate response times for interactive data retrieval, using the new (1988) CSD file format, a vectorized ...
A H, Thiers, J H, Noordik, J, Boerhout
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Applications of the Cambridge Structural Database to molecular inorganic chemistry
Acta Crystallographica Section B Structural Science, 2002Applications of the data in the Cambridge Structural Database (CSD) to knowledge acquisition and fundamental research in molecular inorganic chemistry are reviewed. Various classes of application are identified, including the derivation of typical molecular dimensions and their variability and transferability, the derivation and testing of theories of ...
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The Cambridge Structural Database: a multidisciplinary resource
Acta Crystallographica Section A Foundations and Advances, 2023S. C. Ward, M. P. Lightfoot
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The development of versions 3 and 4 of the Cambridge Structural Database System
Journal of chemical information and computer sciences, 1991F. Allen +9 more
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Integrative oncology: Addressing the global challenges of cancer prevention and treatment
Ca-A Cancer Journal for Clinicians, 2022Jun J Mao,, Msce +2 more
exaly
1992
Abstract X-ray crystallography is the most widely used technique for the study of molecular structure at atomic resolution. Developments in theory, instrumentation and computer technology, described in earlier chapters of this volume, have led to a dramatic increase in the number of diffraction analyses over the past twenty years.
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Abstract X-ray crystallography is the most widely used technique for the study of molecular structure at atomic resolution. Developments in theory, instrumentation and computer technology, described in earlier chapters of this volume, have led to a dramatic increase in the number of diffraction analyses over the past twenty years.
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