Mechanistic Insights into Passive Membrane Permeability of Drug-like Molecules from a Weighted Ensemble of Trajectories.
She ZhangJeffrey P. ThompsonJunchao XiaAnthony T. BogettiForrest YorkA. Geoffrey SkillmanLillian T. ChongDavid N. LeBardPublished in: J. Chem. Inf. Model. (2022)
Keyphrases
- mining concept drifting data streams
- pharmaceutical industry
- ligand docking
- chemical compounds
- moving objects
- random forest
- ensemble learning
- virtual screening
- random forests
- ensemble methods
- training data
- drug discovery
- training set
- three dimensional
- learning algorithm
- data mining
- neural network
- prediction accuracy
- data sets
- weighted sum
- trajectory data
- majority vote