用于预测有机反应活性的ROBIA程序。

The ROBIA program for predicting organic reactivity.

作者信息

Socorro Ingrid M, Goodman Jonathan M

机构信息

Unilever Centre for Molecular Science Informatics, University Chemical Laboratory, University of Cambridge, Lensfield Road, Cambridge CB2 1EW, UK.

出版信息

J Chem Inf Model. 2006 Mar-Apr;46(2):606-14. doi: 10.1021/ci050379e.

DOI:10.1021/ci050379e

PMID:16562989

Abstract

A program to predict organic reactions, ROBIA, has been developed. It achieves reaction prediction on the basis of coded rules and molecular modeling calculations, generating possible transition states, intermediates, and products given the starting material and reaction conditions. The program generates all possible reaction pathways, on the basis of the selected transformations within its database, and evaluates them selecting the most feasible ones. The program has been successfully tested against several examples.

摘要

一个用于预测有机反应的程序ROBIA已经开发出来。它基于编码规则和分子建模计算实现反应预测，给定起始原料和反应条件，生成可能的过渡态、中间体和产物。该程序根据其数据库中选定的转化反应生成所有可能的反应途径，并对它们进行评估，选出最可行的途径。该程序已经通过几个例子成功进行了测试。