CAJ | 학술논문

应用比较分子力场分析（CoMFA）方法研究4-肟醚基喹唑啉类化合物抗烟草花叶病毒活性的三维构效关系（3D-QSAR），引入分子的摩尔折射率（MR）和偶极矩（DIPOLE）分别作为CoMFA的第三和第四个场. 在此基础上进行偏最小二乘(PLS)分析：交叉验证（leave-one-out）结果为r2cv=0.443，非交叉验证（no validation）结果为r2=0.932，说明所建立的模型有较好的可靠性，并且在三维等值线图的基础上得到了一个此类化合物的模拟作用模型，据此可生长出一系列先导分子.
응용비교분자력장분석（CoMFA）방법연구4-우미기규서람류화합물항연초화협병독활성적삼유구효관계（3D-QSAR），인입분자적마이절사솔（MR）화우겁구（DIPOLE）분별작위CoMFA적제삼화제사개장. 재차기출상진행편최소이승(PLS)분석：교차험증（leave-one-out）결과위r2cv=0.443，비교차험증（no validation）결과위r2=0.932，설명소건립적모형유교호적가고성，병차재삼유등치선도적기출상득도료일개차류화합물적모의작용모형，거차가생장출일계렬선도분자.
In this paper, Comparative Molecular Field Analysis(CoMFA) method is applied to study the three-dimensional quantitative structure activity relationship(3D-QSAR) on a set of O-(4-quinazolinyl)oxime ethers. The molar refractivity(MR) and the dipole moment(DIPOLE) of the molecules here can be used as the third and the fourth field respectively in CoMFA studies. Then the results of PLS analysis are: r2cv(leave-one-out)=0.443, r2(no validation)=0.932, which show that the model established is reasonable, and most of the predications are in good agreement with the experiment. Based on the contour maps, a hypothetical interaction model can be obtained, thus a novo design can be started from it.