ANN multi-layer perceptron for prediction of blood–brain barrier permeable compounds for central nervous system therapeutics

Abstract

Endothelial cells produce a semipermeable barrier known as the blood–brain barrier (BBB) to keep undesired chemicals out of the central nervous system (CNS). However, this barrier also restricts the exploration of potential new medications due to insufficient exposure. To address this challenge, machine learning (ML) algorithms can be useful to predict the BBB permeability of chemical compounds. Support vector machines, continuous neural networks, and deep learning approaches have been used to identify compounds that can penetrate the BBB. However, predicting BBB permeability based solely on chemical structure can be difficult. In the current research, we developed an ML model using a large dataset to predict BBB permeability, which could be used for early-stage drug screening of potential CNS medications. Our artificial neural network ANN algorithm exhibited an accuracy of 0.94, specificity of 0.83, sensitivity of 0.97, AUC of 0.96, and MCC of 0.83. These metrics suggest that our model has a high accuracy rate in predicting BBB permeability and therefore has the potential to advance drug discovery efforts in the CNS. This study’s outcomes demonstrate the potential for ML models to predict BBB permeability accurately, aiding in the identification of new CNS therapeutic options.

Communicated by Ramaswamy H. Sarma

Keywords:

• Blood–brain barrier
• central nervous system
• artificial neural networks
• accuracy
• area under the curve
• BBB permeability

Acknowledgement

We acknowledge the equal contributions of Aditi Sharma and Subathra Selvam to this work.

Disclosure statement

The authors declare that they have no conflict of interest.

Additional information

Funding

There are no funding sources to disclose.