Article

Physical–Chemical Approach to Identify Local Structural Determinants of Molecular Mechanisms: Case Study of Antimalarial Drug Pyronaridine and Crystal-Growth Inhibition

2025-11-05

Abstract excerpt

Understanding how specific molecular substructures control chemical behavior is central to rational molecular design and the development of new materials. However, most current predictive models offer limited mechanistic resolution at the fragmental level. We present a novel physical–chemical computational framework, which is based on systematically perturbing a parent molecule, to quantify fragment-level contribu...

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Literature Corpus work: 1530df53-cea9-5df6-89d1-742ea61b23e8
DOI: 10.1101/2025.11.04.686507

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Physical–Chemical Approach to Identify Local Structural Determinants of Molecular Mechanisms: Case Study of Antimalarial Drug Pyronaridine and Crystal-Growth InhibitionDOI 10.1101/2025.11.04.686507Read

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