MapLE: Matching Molecular Analogues Promptly with Low Computational Resources by Multi-Metrics Evaluation (Student Abstract)

Abstract

Matching molecular analogues is a computational chemistry and bioinformatics research issue which is used to identify molecules that are structurally or functionally similar to a target molecule. Recent studies on matching analogous molecules have predominantly concentrated on enhancing effectiveness, often sidelining computational efficiency, particularly in contexts of low computational resources. This oversight poses challenges in many real applications (e.g., drug discovery, catalyst generation and so forth). To tackle this issue, we propose a general strategy named MapLE, aiming to promptly match analogous molecules with low computational resources by multi-metrics evaluation. Experimental evaluation conducted on a public biomolecular dataset validates the excellent and efficient performance of the proposed strategy.