Artificial Intelligence, Molecular Dynamics, and Beyond: Computational Insights In Cosmetics Research and Formulation Design.

Journal: ChemPlusChem
Published Date: Aug 5, 2025

Abstract

The vast field of cosmetics is mainly explored through experimental methods, while computational tools find broader application in structuralbiology. The world of formulations remains relatively untouched or nondisclosed due to commercial interests. This work aims to better understand the applications of in silico methods in cosmetics research, at the molecular level, and how the recent work is advancing the state of the art. The integration of AI, molecular docking, and molecular dynamics simulations in cosmetics research enables the efficient discovery and optimization of ingredients, leading to innovative and effective cosmetic products. Importantly, the establishment of predictive computational protocols suitable for different cosmetic applications optimizes experimental processes and simplify testing, being economically important for the industry.

Authors

  • Tiago Ferreira
    CEB - Center of Biological Engineering, University of Minho, Campus de Gualtar, 4710-057 Braga, Portugal; SOLFARCOS - Soluções Farmacêuticas e Cosméticas, Lda., 4700-034 Braga, Portugal.
  • Artur Cavaco-Paulo
    CEB - Center of Biological Engineering, University of Minho, Campus de Gualtar, 4710-057 Braga, Portugal; LABBELS - Associate Laboratory, Braga, Guimarães, Portugal; SOLFARCOS - Soluções Farmacêuticas e Cosméticas, Lda., 4700-034 Braga, Portugal. Electronic address: artur@deb.uminho.pt.
  • Tarsila G Castro
    SOLFARCOS - Soluções Farmacêuticas e Cosméticas, Lda., 4700-034 Braga, Portugal. Electronic address: tgc@solfarcos.com.

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