APPLICATIONS OF ARTIFICIAL-INTELLIGENCE FOR CHEMICAL INFERENCE .42. THE DENDRAL PROJECT - COMPUTATIONAL AIDS TO NATURAL-PRODUCTS STRUCTURE ELUCIDATION

被引：18

作者：

DJERASSI, C

SMITH, DH

CRANDELL, CW

GRAY, NAB

NOURSE, JG

LINDLEY, MR

机构：

[1] Department of Chemistry, Stanford University, Stanford

[2] Lederle Laboratories, New York 10965, Building 105, Pearl River

[3] Department of Computer Science, University of Wollongong

来源：

PURE AND APPLIED CHEMISTRY | 1982年 / 54卷 / 12期

基金：

美国国家卫生研究院;

关键词：

D O I：

10.1351/pac198254122425

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

We discuss the use of several computer programs designed to aid chemists in structure elucidation. These programs are highly interactive in that a chemist works together with a program to derive structural candidates for an unknown, to evaluate the candidates using spectroscopic data, and to explore relationships between structure and biological activity. An example is carried through the discussion to illustrate our methods. © 2013, Walter de Gruyter. All rights reserved.

引用

页码：2425 / 2442

页数：18

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[1] CONFORMATIONAL-ANALYSIS .130. MM2 - HYDROCARBON FORCE-FIELD UTILIZING V1 AND V2 TORSIONAL TERMS [J].