4D-QSAR and MIA-QSAR study on the Bruton's tyrosine kinase (Btk) inhibitors.

Clicks: 302
ID: 14799
2019
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Abstract
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.
Reference Key
ma20194dqsarjournal Use this key to autocite in the manuscript while using SciMatic Manuscript Manager or Thesis Manager
Authors Ma, Wenzhi;Wang, Yanyu;Chu, Dongchen;Yan, Hong;
Journal journal of molecular graphics & modelling
Year 2019
DOI
S1093-3263(19)30359-6
URL
Keywords Keywords not found

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