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article · New Journal of Chemistry

Integrative computational strategy for anticancer drug discovery: QSAR-ANN modeling, molecular docking, ADMET prediction, molecular dynamics and MM-PBSA simulations, and retrosynthetic analysis

Abstract

A comprehensive in silico strategy integrating 3D-QSAR, ANN, docking, ADMET, MD simulations and retrosynthesis led to the identification of a new drug candidate (L5) as a promising aromatase inhibitor for breast cancer.

Research topics

  • Computational Drug Discovery Methods

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DOI: 10.1039/d5nj02417j

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