This paper proposed an enhanced NEH with full insertion moves to solve the permutation flow shop problem.The characteristics of the original NEH are investigated and analyzed,and it is concluded that the given method ...This paper proposed an enhanced NEH with full insertion moves to solve the permutation flow shop problem.The characteristics of the original NEH are investigated and analyzed,and it is concluded that the given method would be promising to find better solutions,while the cost would be increased.Fast makespan calculating method and eliminating non-promising permutation policy are introduced to reduce the evaluation effort.The former decreases the time complexity from O(n4m) to O(n3m),which is an acceptable cost for medium and small size instances considering the obtained solution quality.The results from computational experience show that the latter also can eliminate a lot of non-promising solutions.展开更多
Polychlorinated biphenyls(PCBs) can antagonize human pregnane X receptor(hPXR) activation.Such chemicals could pose a serious threat to the reproductive and developmental ability of humans.The quantitative structure a...Polychlorinated biphenyls(PCBs) can antagonize human pregnane X receptor(hPXR) activation.Such chemicals could pose a serious threat to the reproductive and developmental ability of humans.The quantitative structure activity relationship(QSAR) provides a promising method for the estimation of PCBs' antagonistic activity.In this investigation,a QSAR model was developed by using heuristic method and best subset modeling(r2 = 0.873,q2LOO=0.742).The built model was validated externally by splitting the original data set into training and prediction sets.The results of the model derived are as follows:r2 = 0.907,q2LOO=0.709,r2pred=0.676,suggesting developed QSAR model had good robustness and predictive ability.The applicability domain(AD) of the model was assessed by Williams plot.The antagonistic activity(?logKi) of 108 PCBs,which are unavailable by experiment at present,was predicted within the applicability domain of the model.The critical structural features related to the activity of PCBs were identified.展开更多
基金New Century Excellent Talents in University (No.NCET04-0383)Science and Technology Phosphor Program of Shanghai (No.04QMH1405)
文摘This paper proposed an enhanced NEH with full insertion moves to solve the permutation flow shop problem.The characteristics of the original NEH are investigated and analyzed,and it is concluded that the given method would be promising to find better solutions,while the cost would be increased.Fast makespan calculating method and eliminating non-promising permutation policy are introduced to reduce the evaluation effort.The former decreases the time complexity from O(n4m) to O(n3m),which is an acceptable cost for medium and small size instances considering the obtained solution quality.The results from computational experience show that the latter also can eliminate a lot of non-promising solutions.
基金supported by the Science and Technology Development Foundation Key Project of Nanjing Medical University (09NJMUZ16)Natural Science Research Project of Institution of Higher Education of Jiangsu Province (11KJB180006)
文摘Polychlorinated biphenyls(PCBs) can antagonize human pregnane X receptor(hPXR) activation.Such chemicals could pose a serious threat to the reproductive and developmental ability of humans.The quantitative structure activity relationship(QSAR) provides a promising method for the estimation of PCBs' antagonistic activity.In this investigation,a QSAR model was developed by using heuristic method and best subset modeling(r2 = 0.873,q2LOO=0.742).The built model was validated externally by splitting the original data set into training and prediction sets.The results of the model derived are as follows:r2 = 0.907,q2LOO=0.709,r2pred=0.676,suggesting developed QSAR model had good robustness and predictive ability.The applicability domain(AD) of the model was assessed by Williams plot.The antagonistic activity(?logKi) of 108 PCBs,which are unavailable by experiment at present,was predicted within the applicability domain of the model.The critical structural features related to the activity of PCBs were identified.
