- Two CoMFA models and two CoMSIA models were built and yielded statistically significant and high predictabilities.
- CoMFA method is used to build the relationship between activity and struture of a novel analogues of nicotinic acetylcholine receptor(nAChRs) agonists.
- The quantitative structure - activity/toxicity relationships (QSAR/QSTR) of 112 fluorine -containing pesticides were studied by means of the DISCO and CoMFA method.
- The recent improvements of the CoMFA method is reviewed in this paper, With these improvements, CoMFA will play a more important role in designing new drugs in future.
其具体实施步骤如下 :首先确立药物分子的生物活性 (药效 )构象 ,再依据合理的匹配规则将化合物叠合。
- The resulting CoMFA and CoMSIA models by computer-aided drug design had a cross validated coeffiecient q~2 of 0.703 and 0.717 respectively, which showed strong predictive ability .
- In order to get more structural information for designing new COX-2 inhibitors, COX-2 inhibitors that had been tested for the activity and selectivity were chosen to build two CoMFA model, using CoMFA (comparative molecular field analysis) method.