4D-QSAR and MIA-QSAR study on the Bruton's tyrosine kinase (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 an...
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Published in | Journal of molecular graphics & modelling Vol. 92; pp. 357 - 362 |
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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.
[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. |
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AbstractList | 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. 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. |
Author | Ma, Wenzhi Wang, Yanyu Chu, Dongchen Yan, Hong |
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Cites_doi | 10.1021/acs.jmedchem.5b00734 10.1016/0010-4655(95)00042-E 10.1016/j.molstruc.2004.11.065 10.1182/blood-2011-12-396853 10.1021/jm00050a010 10.1186/1756-0500-5-367 10.1103/PhysRevLett.45.1196 10.1063/1.464397 10.3109/08830185.2012.664797 10.1002/jcc.20035 10.1126/science.265.5176.1219 10.1021/ci900014f 10.1063/1.448118 10.1002/minf.201000181 10.1021/ja9718937 10.1002/cem.1192 10.1073/pnas.1004594107 10.1016/j.jmgm.2005.12.005 10.1385/CBB:44:3:395 10.1021/cr950202r |
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Keywords | Combination model Btk inhibitors 4D-QSAR Design and model programs |
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Title | 4D-QSAR and MIA-QSAR study on the Bruton's tyrosine kinase (Btk) inhibitors |
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