ISOSTAR library

The IsoStar library contains over 25 000 pre-generated scatter plots, derived principally from the CSD, but also with contributions from the Protein Data Bank (PDB) [2]. The scatter plots are hyperlinked to both databases so that specific interactions... 

A set of 185 small functional groups and rings extracted from Bioster 98.1 database was a validation tool for a similarity calculation method of bioisosteric fragment pairs in the IsoStar library, which is derived from crystallographic and theoretical data for some 250 chemical groupings [57]. 

L. Verdonk, IsoStar a library of information about nonbonded interactions., J. Comput. Aided Mol. Des, 1997, 11, 525-537. 

Bruno I J, J C Cole, J P M Lommerse, R S Rowland, R Taylor and M L Verdonk 1997. Isostar A Library of Information about Nonbonded Interactions. Journal of Computer-Aided Molecular Design 11 525-53I. Chang G, W C Guida and W C Still 1989. An Internal Coordinate Monte Carlo Method for Searching Conformational Space Journal of the American Chemical Scociefi/111 4379-4386 Chatfield C and A J Collins 1980. Introduction to Multivariate Analysis. London, Chapman Hall Chung C-W, R M Cooke, A E I Proudfoot and T N C Wells 1995 The Three-dimensional Structure of RANTES Biochemistry 34 9307-9314... 

IsoStar 1J Bruno, J C Cole, J P M Lommerse, R S Rowland, R Taylor and M L Verdonk 1997. Isostar a library of information about nonbonded interactions. Journal of Computer-Aided Molecular Design 11 525-537. Cambridge Crystallographic Data Centre, Cambridge, United Kingdom. 

IsoStar is a library of visual and numerical information about nonbonded interactions. IsoStar provides 2D scat-terplots showing the distribution of a contact group (e.g., an H-bond donor or other functional group) around a central group, as exemplified by the native and contoured... 

The first of these libraries, IsoStar, incorporates extensive and systematic information on noncovalent interactions derived from the CSD and from the Brookhaven Protein Data Bank (PDB), together with selected interaction energies computed using ab initio MO methods. IsoStar contains geometrical results from over 6000 intermolecular searches of the CSD, and displays the dispositions of a selected contact group (hydrogen-bond donor, etc.) about a selected central group... 

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