Machine learning based QSAR and Molecular Dynamics simulations in the structural design and mechanism of action of imidazole derivatives with anti-melanoma activity

Machine learning based QSAR and Molecular Dynamics simulations in the structural design and mechanism of action of imidazole derivatives with anti-melanoma activity

Abstract Cancer is defined as a group of diseases in which abnormal cells multiply and can invade other organs, requiring continuous studies for new drugs. A series of 177 imidazo[1,2-a]pyridine and imidazo[1,2-a] pyrazine synthetic derivatives were previously obtained, and their anti-melanoma IC50...

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Bibliographic Details
Main Authors: Rosalvo Ferreira de Oliveira Neto, Sérgio Ruschi Bergamachi Silva, Cintia Emi Yanaguibashi Leal, Edilson Beserra de Alencar Filho
Format: Article
Language:English
Published: Universidade de São Paulo 2025-01-01
Series:Brazilian Journal of Pharmaceutical Sciences
Subjects:
Imidazole derivatives
Anti-melanoma activity
Bio-inspired algorithms
Random Forest
Molecular Dynamics
QSAR
Online Access:http://www.scielo.br/scielo.php?script=sci_arttext&pid=S1984-82502025000100335&lng=en&tlng=en
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