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Similarity searching. CHIRBASE

Fig. 4-3. Molecular similarity searching of AZT in CHIRBASE. (Compounds reported in Refs. [7-12].)... Fig. 4-3. Molecular similarity searching of AZT in CHIRBASE. (Compounds reported in Refs. [7-12].)...
Auto Search This button initiates from a structure query two or three automated series of search exact and substructure searches in local desktop versions exact, substructure and similarity searches in network version (under ISIS/Host). All the result lists are saved in CHIRBASE using exact-auto , SSS-auto and SIMXX %-auto names. XX is the highest similarity search value (from 80 % to 40 %) allowing to retrieve hits in CHIRBASE. The records in all the lists are unique. The SSS-auto list does not include records that are in the exact-auto list. The SIMXX %-auto list does not include records that are in exact and SSS-auto lists. [Pg.104]

CHIRBASE Database Current Status and Derived Research Applications using Molecular Similarity, Decision Tree and 3D Enantiophore Search... [Pg.94]

From these preliminary results, we can assume that such enantiophore queries could be used to search in a database of compounds with unknown enantioselectiv-ities. With respect to the percentage of resolved samples that are retrieved in CHIRBASE, the resulting list should contain a similar yield of compounds providing favorable specific interactions with the CSP receptor binding sites. [Pg.109]

Roussel C, Pierrot-Sanders J, Heitmann I, Piras P. CHIRBASE database current stams and derived research applications using molecular similarity, decision tree and 3D enantiophore search. In Subramanian G, editor. Chiral Separation Techniques. A practical Approach. 2nd edition. Weinheim Wiley-VCH 2001. p 95-125. [Pg.1624]


See other pages where Similarity searching. CHIRBASE is mentioned: [Pg.106]    [Pg.113]    [Pg.119]    [Pg.126]    [Pg.199]   
See also in sourсe #XX -- [ Pg.101 , Pg.113 ]




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