Mathematical Framework to Identify Optimal Molecule Based on Virtual Ligand Strategy.

ABSTRACT: Identifying molecular entities with desired properties from a vast pool of potential candidates is a fundamental challenge in organic chemistry. In particular, ligand engineering─designing optimal ligands for transition metal catalysis─has been extensively studied over the past few decades. To address this challenge, we previously proposed the virtual ligand (VL) approach, a computational method that introduces a mathematical model to approximate ligand molecules within quantum chemical calculations. This model is then optimized to identify the electronic and steric properties most suited for a given reaction. However, the interpretability of the resulting VL parameters remained elusive, limiting predictions to a qualitative level. In this study, we establish a mathematical framework that

SUBMITTER: Matsuoka W 

PROVIDER: S-EPMC12264936 | biostudies-literature | 2025 Jul

REPOSITORIES: biostudies-literature