1997
DOI: 10.1023/a:1007934413448
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Abstract: Crystallographic and theoretical (ab initio) data on intermolecular nonbonded interactions have been gathered together in a computerised library ('IsoStar'). The library contains information about the nonbonded contacts formed by some 250 chemical groupings. The data can be displayed visually and used to aid protein-ligand docking or the identification of bioisosteric replacements. Data from the library show that there is great variability in the geometrical preferences of different types of hydrogen bonds, al… Show more

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Cited by 304 publications
(213 citation statements)
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“…5,6 Non-covalent interactions can be attractive or repulsive in nature and are continually being highlighted within a diverse range of research fields, 2,3,7 with implications in drug design, supramolecular chemistry, materials and nanoscience. 8,9 The advance in X-ray crystallography exposed the importance of nonbonded forces with respect to thermodynamic stability, molecular geometry, self-assembly, crystal packing, reactivity and biological activity, 2,3,[7][8][9] with a wide variety of forces emerging in the process (hydrogen bonding, ion-ion interactions, van der Waals forces, ion-dipole interactions, π-π stacking, dipole-dipole interactions). 3,7 Whilst Hydrogen bonding (NH···O, OH···O) is the most dominant type of non-covalent interaction, 7,10 less common CH···O 7,11 and CH···π 7,12 interactions (non-conventional hydrogen bonding) and short van der Waals forces between halogen and chalcogen congeners have recently emerged.…”
Section: Introductionmentioning
confidence: 99%
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“…5,6 Non-covalent interactions can be attractive or repulsive in nature and are continually being highlighted within a diverse range of research fields, 2,3,7 with implications in drug design, supramolecular chemistry, materials and nanoscience. 8,9 The advance in X-ray crystallography exposed the importance of nonbonded forces with respect to thermodynamic stability, molecular geometry, self-assembly, crystal packing, reactivity and biological activity, 2,3,[7][8][9] with a wide variety of forces emerging in the process (hydrogen bonding, ion-ion interactions, van der Waals forces, ion-dipole interactions, π-π stacking, dipole-dipole interactions). 3,7 Whilst Hydrogen bonding (NH···O, OH···O) is the most dominant type of non-covalent interaction, 7,10 less common CH···O 7,11 and CH···π 7,12 interactions (non-conventional hydrogen bonding) and short van der Waals forces between halogen and chalcogen congeners have recently emerged.…”
Section: Introductionmentioning
confidence: 99%
“…Corresponding reactions of the remaining group of chalcogen derivatives with a similar loading of methyl triflate exclusively afforded the monocation chalconium salt in each case. All the compounds obtained (2)(3)(4)(5)(6)(7)(8)(9)(10)(11)(12)(13)(14) were characterized by multinuclear NMR and IR spectroscopy and mass spectrometry and the homogeneity of the new compounds was where possible confirmed by microanalysis. Solid-state and solution 77 Se and 125 Te NMR spectroscopic data can be found in Table 1.…”
Section: Introductionmentioning
confidence: 99%
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“…Finally, there is IsoStar, which is a knowledge base containing information on the geometries of non-bonded interactions between specified pairs of chemical groups [18,19]. The geometric data is used to generate scatterplots showing all the possible positions of a chosen contact group around a chosen central group, thus providing an overview of the preferred orientations that allow a particular group-to-group interaction to take place.…”
Section: Introductionmentioning
confidence: 99%
“…The costfunction is based on calculation of a fit of interacting functional groups within the crystal structure using the knowledge base IsoStar [2], which is derived from the Cambridge Structural Database [3].…”
mentioning
confidence: 99%