DrugEx v2: de novo design of drug molecules by Pareto-based multi-objective reinforcement learning in polypharmacology.
Xuhan LiuKai YeHerman W. T. van VlijmenMichael T. M. EmmerichAdriaan P. IJzermanGerard J. P. van WestenPublished in: J. Cheminformatics (2021)
Keyphrases
- multi objective
- reinforcement learning
- multi objective optimization
- evolutionary algorithm
- multiple objectives
- multiobjective optimization
- case study
- optimization algorithm
- genetic algorithm
- design process
- particle swarm optimization
- pareto optimal
- optimum design
- function approximation
- neural network
- multi objective optimisation
- multi objective evolutionary