Integrative computational strategy for anticancer drug discovery: QSAR-ANN modeling, molecular docking, ADMET prediction, molecular dynamics and MM-PBSA simulations, and retrosynthetic analysis
Said El Rhabori, Marwa Alaqarbeh, Lhoucine Naanaai, Yassine El Allouche, Abdellah El Aissouq, Mohammed Bouachrıne, Hicham Zaitan, Samir Chtita, Fouad Khalil · New Journal of Chemistry · 2025
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.