When Trees Guide Molecules: Multiobjective Search in de Novo Drug Design

Seen as a problem of guided exploration with multiple objectives, molecular design requires carefully elaborated decision-tree-based strategies for traversing vast chemical space. Among main challenges, the discovery of bioactive molecules with either selective or polypharmacological inhibitory profiles remains a central one. In this work, we present a computational framework that integrates Monte Carlo tree search with predictive machine learning models and expert-defined rules to navigate