Title of article
gasp: a computer program to generate automatically polycyclic structures
Author/Authors
René Barone، نويسنده , , Rémi Barone، نويسنده , , Michel Arbelot، نويسنده , , Michel Chanon، نويسنده ,
Issue Information
هفته نامه با شماره پیاپی سال 2001
Pages
8
From page
6035
To page
6042
Abstract
We present a new program to generate a virtual library of structures. gasp (Génération Automatique de Structures Polycycliques) answers to a question like: generate all structures with 3 rings of size 4, 6 and 8 for example. We present the results obtained for ‘isomers’ of several structures (steroid, taxane and triquinane skeletons). For steroid skeleton (4 rings of size 6, 6, 6 and 5) 988 structures were generated. Among them 48 are composed of fused rings. Comparison with the Beilstein database showed that among these 48 structures 21 are new.
Keywords
structure generator , Steroids , polycyclic structures , Combinatorial chemistry , Isomers
Journal title
Tetrahedron
Serial Year
2001
Journal title
Tetrahedron
Record number
1082205
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