Evaluation of boosted regression trees (BRTs) and two-step BRT procedures to model and predict blood-brain barrier passage
Deconinck, Eric, Zhang, Menghui H., Coomans, Danny, and Vander Heyden, Yvan (2007) Evaluation of boosted regression trees (BRTs) and two-step BRT procedures to model and predict blood-brain barrier passage. Journal of Chemometrics, 21 (7-9). pp. 280-291.
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View at Publisher Website: http://dx.doi.org/10.1002/cem.1052
Two new approaches, boosted regression trees (BRTs) and two-step BRT, were evaluated for modelling and predicting the blood-brain barrier (BBB) passage of drugs. Classification and regression trees (CART) were used as a base learner in BRT. In two-step BRT, a linear model (stepwise multiple linear regression (MLR) or partial least squares (PLS)) was built first, then BRT was applied to model the residuals of the linear model and both models were added. Both approaches were compared with the CART, MLR and PLS models. It was observed that BRT could improve the descriptive and predictive abilities compared to a single CART and that the stepwise MLR-BRT results in slightly improved descriptive and predictive properties compared to the MLR model. The combination of PLS and BRT did not result in an improvement, compared to the individual PLS model. The best models were obtained with stepwise MLR-BRT and PLS. It was shown that the combination of linear models with BRT is an approach that has potential and can be considered for future QSAR modelling.
|Item Type:||Article (Refereed Research - C1)|
|Keywords:||QSAR; blood-brain barrier passage; in silico prediction; CART; boosting CART|
|FoR Codes:||03 CHEMICAL SCIENCES > 0301 Analytical Chemistry > 030106 Quality Assurance, Chemometrics, Traceability and Metrological Chemistry @ 50%|
01 MATHEMATICAL SCIENCES > 0104 Statistics > 010401 Applied Statistics @ 50%
|SEO Codes:||86 MANUFACTURING > 8608 Human Pharmaceutical Products > 860803 Human Pharmaceutical Treatments (e.g. Antibiotics) @ 100%|
|Deposited On:||07 May 2009 11:26|
|Last Modified:||18 Oct 2013 00:28|
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