Exploring innovative strategies for identifying anti-breast cancer compounds by integrating 2D/3D-QSAR, molecular docking analyses, ADMET predictions, molecular dynamics simulations, and MM-PBSA approaches
Said El Rhabori, Marwa Alaqarbeh, Yassine El Allouche, Lhoucine Naanaai, Abdellah El Aissouq, Mohammed Bouachrıne, Samir Chtita, Fouad Khalil
Topics & Concepts
ChemistryQuantitative structure–activity relationshipMolecular dynamicsBreast cancerDocking (animal)Computational chemistryComputational biologyBiochemical engineeringStereochemistryCancerInternal medicineNursingEngineeringBiologyMedicineComputational Drug Discovery MethodsSynthesis and biological activityClick Chemistry and Applications