Artificial intelligence assisted identification of potential tau aggregation inhibitors: ligand- and structure-based virtual screening, in silico ADME, and molecular dynamics study
Bhanuranjan Das, Alen T. Mathew, Anurag T. K. Baidya, Bharti Devi, Rahul Rampa Salmon, Rajnish Kumar
Topics & Concepts
Virtual screeningADMEIn silicoDrug discoveryComputational biologyMolecular dynamicsDocking (animal)ChemistryNeurodegenerationBinding potentialDrugBiologyPharmacologyBiochemistryComputational chemistryDiseaseMedicinePathologyGeneReceptorNursingComputational Drug Discovery MethodsCholinesterase and Neurodegenerative DiseasesBioinformatics and Genomic Networks