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Wen-Cong Lu

Publications and source records attributed to Wen-Cong Lu.

4 recordsLinked to original sources

Predicting protein structural class with AdaBoost Learner.

The structural class is an important feature in characterizing the overall topological folding type of a protein or the domains therein. Prediction of protein structural classification has attracted the attention and efforts from many investigators. In this paper a novel predictor, the AdaBoost Learner, was introduced to deal with this problem. The essence of the AdaBoost Learner is that a combination of many 'weak' learning algorithms, each performing just slightly better than a random guessing algorithm, will generate a 'strong' learning algorithm. Demonstration thru jackknife cross-validation on two working datasets constructed by previous investigators indicated that AdaBoost outperformed other predictors such as SVM (support vector machine), a powerful algorithm widely used in biological literatures. It has not escaped our notice that AdaBoost may hold a high potential for improving the quality in predicting the other protein features as well, such as subcellular location and receptor type, among many others. Or at the very least, it will play a complementary role to many of the existing algorithms in this regard.

Algorithms↗

Using LogitBoost classifier to predict protein structural classes.

Prediction of protein classification is an important topic in molecular biology. This is because it is able to not only provide useful information from the viewpoint of structure itself, but also greatly stimulate the characterization of many other features of proteins that may be closely correlated with their biological functions. In this paper, the LogitBoost, one of the boosting algorithms developed recently, is introduced for predicting protein structural classes. It performs classification using a regression scheme as the base learner, which can handle multi-class problems and is particularly superior in coping with noisy data. It was demonstrated that the LogitBoost outperformed the support vector machines in predicting the structural classes for a given dataset, indicating that the new classifier is very promising. It is anticipated that the power in predicting protein structural classes as well as many other bio-macromolecular attributes will be further strengthened if the LogitBoost and some other existing algorithms can be effectively complemented with each other.

Animals↗

Hyper-polyhedron model applied to molecular screening of guanidines as Na/H exchange inhibitors.

AIM: To investigate structure-activity relationships of N-(3-Oxo-3,4-dihydro-2H-benzo[1,4]oxazine-6-carbonyl) guanidines in Na/H exchange inhibitory activities and probe into a new method of the computer-aided molecular screening. METHODS: The hyper-polyhedron model (HPM) was proposed in our lab. RESULTS: The samples with probably higher activities could be determined in such a way that their representing points should be in the hyper-polyhedron region where all known samples with high activities were distributed. And the predictive ability of different methods available was tested by the cross-validation experiment. CONCLUSION: The accurate rate of molecular screening of N-(3-Oxo-3,4-dihydro-2H-benzo[1,4]oxazine-6-carbonyl) guanidines by HPM was much higher than that obtained by PCA (principal component analysis) and Fisher methods for the data set available here. Therefore, HPM could be used as a powerful tool for screening new compounds with probably higher activities.

Computer-Aided Design↗

Semiempirical quantum chemical method and artificial neural networks applied for lambdamax computation of some azo dyes.

The maximum absorption wavelengths of 31 azo dyes have been calculated by two comprehensive methods using the semiempirical quantum chemical method, PM3, and the weight decay based artificial neural network (WD-ANN) or the early stopping based artificial neural network (ES-ANN). The average absolute errors of WD-ANN and that of ES-ANN are 10.07 nm and 12.40 nm, respectively. These results are much better than the results using ZINDO/S with the default value (0.585) only.

Journal Article↗