Simulation of organic reactions:: From the degradation of chemicals to combinatorial synthesis

被引：38

作者：

Höllering, R ^{[1
]}

Gasteiger, J ^{[1
]}

Steinhauer, L ^{[1
]}

Schulz, KP ^{[1
]}

Herwig, A ^{[1
]}

机构：

[1] Univ Erlangen Nurnberg, Inst Organ Chem, Comp Chem Ctr, D-91052 Erlangen, Germany

来源：

JOURNAL OF CHEMICAL INFORMATION AND COMPUTER SCIENCES | 2000年 / 40卷 / 02期

关键词：

D O I：

10.1021/ci990433p

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Organic reactions can be run under a variety of conditions, from laboratory experiments, through technical processes, to combinatorial chemistry. The scope is further extended when the metabolism of compounds and the reactions in the mass spectrometer are included. We present here several concepts: reactors, phases, and modes, which, together with a kinetic modeling, allow the treatment of such a broad scope of organic reactions. These concepts have been implemented in a knowledge-based system, EROS. Several applications of this system to the wide world of organic reactions are given.

引用

页码：482 / 494

页数：13