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

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

Ma, Wenzhi;Wang, Yanyu;Chu, Dongchen;Yan, Hong;
journal of molecular graphics & modelling 2019 Vol. 92 pp. 357-362
226
ma20194dqsarjournal

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.

Citation

ID: 14799
Ref Key: ma20194dqsarjournal
Use this key to autocite in SciMatic or Thesis Manager

References

Blockchain Verification

Account:
NFT Contract Address:
0x95644003c57E6F55A65596E3D9Eac6813e3566dA
Article ID:
14799
Unique Identifier:
S1093-3263(19)30359-6
Network:
Scimatic Chain (ID: 481)
Loading...
Blockchain Readiness Checklist
Authors
Abstract
Journal Name
Year
Title
5/5
Creates 1,000,000 NFT tokens for this article
Token Features:
  • ERC-1155 Standard NFT
  • 1 Million Supply per Article
  • Transferable via MetaMask
  • Permanent Blockchain Record
Blockchain QR Code
Scan with Saymatik Web3.0 Wallet

Saymatik Web3.0 Wallet