Pareto optimization to accelerate multi-objective virtual screening
Jenna C. Fromer, David Graff, Connor W. Coley
Abstract
Pareto optimization is suited to multi-objective problems when the relative importance of objectives is not known a priori. We report an open source tool to accelerate docking-based virtual screening with strong empirical performance.
Topics & Concepts
Pareto principleA priori and a posterioriComputer scienceMulti-objective optimizationPareto optimalMathematical optimizationVirtual screeningMachine learningMathematicsBioinformaticsPhilosophyEpistemologyBiologyDrug discoveryAdvanced Multi-Objective Optimization AlgorithmsProbabilistic and Robust Engineering DesignMetaheuristic Optimization Algorithms Research