Pareto Optimization to Accelerate Multi-Objective Virtual Screening

The discovery of therapeutic molecules is fundamentally a multi-objective optimization problem. One formulation of the problem is to identify molecules that simultaneously exhibit strong binding affinity for a target protein, minimal off-target interactions, and suitable pharmacokinetic properties....

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Veröffentlicht in:	arXiv.org 2023-10
Hauptverfasser:	Fromer, Jenna C, Graff, David E, Coley, Connor W
Format:	Artikel
Sprache:	eng
Schlagworte:	Binding Libraries Molecular properties Multiple objective analysis Open source software Optimization Pareto optimization Screening Virtual libraries Workflow
Online-Zugang:	Volltext
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