Machine Learning From Molecular Dynamics Trajectories to Predict Caspase-8 Inhibitors Against Alzheimer's Disease.

ABSTRACT: Alzheimer's disease (AD) is a neurodegenerative disorder in which the death of brain cells takes place leading to loss of memory and decreased cognitive ability. AD is a leading cause of death worldwide and is progressive in nature with symptoms worsening over time. Machine learning-based computational predictive models based on 2D and 3D descriptors have been effective in identifying potential active compounds. However, the use of data from molecular dynamics (MD) trajectories for training machine learning models still needs to be explored. In the present study, descriptors have been extracted from the MD trajectories of caspase-8 ligand complexes to train models using artificial neural networks and random forest algorithms. Caspase-8 plays a key role in causing AD by cleaving amyloid pre

SUBMITTER: Jamal S 

PROVIDER: S-EPMC6639425 | biostudies-literature | 2019

REPOSITORIES: biostudies-literature