TY  - JOUR
ID  - SisLab2903
UR  - https://www.ncbi.nlm.nih.gov/pubmed/29231145
A1  - Pham, The Hai/V
A1  - Nguyen, Hai Nam
A1  - Doan, Viet Nga
A1  - Dang, Thanh Hai
A1  - Dieguez-Santana, Karel
A1  - Marrero-Poncee, Yovani
A1  - Castillo-Garit, Juan/A
A1  - Casanola-Martin, Gerardo/M
A1  - Le, Thi Thu Huong
Y1  - 2017///
N2  - Quantitative Structure - Activity Relationship (QSAR) modeling has been widely used in medicinal chemistry and computational toxicology for many years. Today, as the amount of data on chemicals is increasing dramatically, QSAR methods have become pivotal for the purpose of handling the data, identifying a decision, and gathering useful information from data processing. The advances in this field have paved a way for numerous alternative approaches that require deep mathematics in order to enhance the learning capability of QSAR models. One of these directions is the use of Multiple Classifier Systems (MCSs) that potentially provide a means to exploit the advantages of manifold learning through decomposition frameworks, while improving generalization and predictive performance. In the present paper, we present MCS as a next generation of QSAR modeling techniques and discuss the chance to mining the vast number of models already published in the literature. We systematically revisited the theoretical frameworks of MCS as well as current advances in MCS application for QSAR practice. Furthermore, we illustrate our idea by describing ensemble approaches on modeling histone deacetylase (HDACs) inhibitors. We expect that our analysis would contribute to a better understanding about MCS application and its future perspectives for improving the decision making of QSAR models.
PB  - Bentham Science
JF  - Current Topics in Medicinal Chemistry
VL  - 18
SN  - 1873-4294
TI  - Learning from Multiple Classifier Systems: Perspectives for Improving Decision Making of QSAR Models in Medicinal Chemistry
SP  - 1
AV  - none
EP  - 20
ER  -