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

• Published in: Journal of molecular graphics & modelling Vol. 92; pp. 357 - 362
• Main Authors: Ma, Wenzhi, Wang, Yanyu, Chu, Dongchen, Yan, Hong
• Format: Journal Article
• Language: English
• Published: United States Elsevier Inc 01.11.2019
• Subjects: 4D-QSAR; Btk inhibitors; Combination model; Design and model programs; Combination model; Btk inhibitors; 4D-QSAR; Design and model programs
• ISSN: 1093-3263; 1873-4243
• DOI: 10.1016/j.jmgm.2019.08.009

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. [Display omitted] •4D-QSAR and MIA-QSAR analysis on Btk inhibitors.•Modeling programs written by authors can be downloaded for free.•A feasible way of combining descriptors was given in the article.