Machine Learning-Based Drug Repositioning of Novel Janus Kinase 2 Inhibitors Utilizing Molecular Docking and Molecular Dynamic Simulation.
Muhammad YasirJinyoung ParkEun-Taek HanWon Sun ParkJin-Hee HanYong-Soo KwonHee-Jae LeeWanjoo ChunPublished in: J. Chem. Inf. Model. (2023)
Keyphrases
- machine learning
- hiv protease
- drug discovery
- drug design
- molecular dynamics
- drug resistance
- virtual screening
- molecular dynamics simulations
- three dimensional
- pattern recognition
- text mining
- dynamic environments
- coarse grained
- machine learning methods
- dna computing
- simulation model
- ligand docking
- neural network
- protein protein interactions
- support vector machine
- computer science
- artificial intelligence
- simulation environment
- sequence analysis
- biological data
- statistical methods
- fine grained
- knowledge acquisition
- molecular structure
- molecular structures
- human immunodeficiency virus
- learning algorithm