AlzhCPI: A knowledge base for predicting chemical-protein interactions towards Alzheimer's disease

PLoS One. 2017 May 25;12(5):e0178347. doi: 10.1371/journal.pone.0178347. eCollection 2017.

Abstract

Alzheimer's disease (AD) is a complicated progressive neurodegeneration disorder. To confront AD, scientists are searching for multi-target-directed ligands (MTDLs) to delay disease progression. The in silico prediction of chemical-protein interactions (CPI) can accelerate target identification and drug discovery. Previously, we developed 100 binary classifiers to predict the CPI for 25 key targets against AD using the multi-target quantitative structure-activity relationship (mt-QSAR) method. In this investigation, we aimed to apply the mt-QSAR method to enlarge the model library to predict CPI towards AD. Another 104 binary classifiers were further constructed to predict the CPI for 26 preclinical AD targets based on the naive Bayesian (NB) and recursive partitioning (RP) algorithms. The internal 5-fold cross-validation and external test set validation were applied to evaluate the performance of the training sets and test set, respectively. The area under the receiver operating characteristic curve (ROC) for the test sets ranged from 0.629 to 1.0, with an average of 0.903. In addition, we developed a web server named AlzhCPI to integrate the comprehensive information of approximately 204 binary classifiers, which has potential applications in network pharmacology and drug repositioning. AlzhCPI is available online at http://rcidm.org/AlzhCPI/index.html. To illustrate the applicability of AlzhCPI, the developed system was employed for the systems pharmacology-based investigation of shichangpu against AD to enhance the understanding of the mechanisms of action of shichangpu from a holistic perspective.

MeSH terms

  • Alzheimer Disease / drug therapy
  • Alzheimer Disease / metabolism*
  • Bayes Theorem
  • Computer Simulation
  • Databases, Factual
  • Humans
  • Quantitative Structure-Activity Relationship
  • Small Molecule Libraries

Substances

  • Small Molecule Libraries

Grants and funding

This work was supported by the National Natural Science Foundation of China (No. 81603318, No. 81673627, No. 81473740), CAMS Initiative for Innovative Medicine (No.2016-I2M-3-007), Guangdong Provincial Major Science and Technology for Special Program of China (No.2012A080202017), and South China Chinese Medicine Collaborative Innovation Center (No.A1-AFD01514A05). The funders had no role in study design, data collection and analysis, decision to publish, or preparation of the manuscript.