期刊
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
卷 92, 期 -, 页码 357-362出版社
ELSEVIER SCIENCE INC
DOI: 10.1016/j.jmgm.2019.08.009
关键词
4D-QSAR; Design and model programs; Combination model; Btk inhibitors
In this paper, 4D-QSAR analysis base on LQTA-QSAR method and MIA-QSAR analysis were presented. And a combination model of 4D-QSAR model and MIA-QSAR model with better predictive performance was built. The 4D-QSAR descriptors were obtained by calculating the interaction energies between the probes and aligned conformational ensemble profiles (CEP) resulting from molecular dynamics simulation. The MIA descriptors were generated from aligned images of chemical structure. Those descriptors were filtered and employed in partial least squares (PLS) regression. The combination model was built by the merging the descriptors generated by the two methods of 4D-QSAR and MIA-QSAR analysis. Those models were built using programs written by authors, and anyone can download those programs at https://github.com/masgils. (C) 2019 Elsevier Inc. All rights reserved.
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