GASP: a computer program to generate automatically polycyclic structures

被引：3

作者：

Barone, R

Arbelot, M

Chanon, M

机构：

[1] Fac Sci St Jerome, CNRS, UMR 6009, Lab AM3, F-13397 Marseille 20, France

[2] Fac Sci Luminy, ES21, ESIL, F-13288 Marseille, France

来源：

TETRAHEDRON | 2001年 / 57卷 / 28期

关键词：

polycyclic structures; combinatorial chemistry; isomers; structure generator; steroids;

D O I：

10.1016/S0040-4020(01)00562-2

中图分类号：

O62 [有机化学];

学科分类号：

070303 ; 081704 ;

摘要：

We present a new program to generate a virtual library of structures. Gasp (Generation 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. (C) 2001 Elsevier Science Ltd. All rights reserved.

引用

页码：6035 / 6042

页数：8

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