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Machine learning-based QSAR modeling, molecular docking, dynamics simulation studies for cytotoxicity prediction in MDA-MB231 triple-negative breast cancer cell line

Sana Khan, Aqib Sarfraz, Om Prakash, Feroz Khan, Feroz Khan

2024Journal of Molecular Structure20 citationsDOI

Topics & Concepts

ChemistryQuantitative structure–activity relationshipDocking (animal)CytotoxicityCancer cell linesBreast cancerMolecular dynamicsComputational biologyArtificial intelligenceCancerComputational chemistryStereochemistryCancer cellBiochemistryInternal medicineComputer scienceMedicineIn vitroBiologyNursingComputational Drug Discovery MethodsClick Chemistry and ApplicationsAdvanced Biosensing Techniques and Applications
Machine learning-based QSAR modeling, molecular docking, dynamics simulation studies for cytotoxicity prediction in MDA-MB231 triple-negative breast cancer cell line | Litcius