ROADEF 2026>
A Genetic Algorithm for Multi-Objective Unconstrained Virtual Screening of Chemical Space
Malte Grieswelle  1@  , Oliver Koch  1@  , Denis Pallez  2@  
1 : University of Munster
2 : Scalable and Pervasive softwARe and Knowledge Systems
Laboratoire d'Informatique, Signaux, et Systèmes de Sophia Antipolis, Université Côte d'Azur (UCA), Ulysseus European University

We propose a new framework that operates on molecular graphs and uses the well-known multi-objective optimization algorithms NSGA-II and NSGA-III to optimize multiple, eventually conflicting, objective functions in an unconstrained chemical space. Working with the cheminformatics library RDKit, We are developing new mutation and crossover operators in combination with sets of functional groups and rings from the literature to parse the drug-like chemical space efficiently.


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