Searching for AChE inhibitors from natural compounds by using machine learning and atomistic simulations
Quynh Mai Thai, T. Ngoc Han Pham, Đinh Minh Hiệp, Minh Quan Pham, Phuong‐Thao Tran, Trung Hai Nguyen, Sơn Tùng Ngô
Topics & Concepts
AcetylcholinesteraseMolecular dynamicsAffinitiesBinding affinitiesDocking (animal)ChemistryAchéDrug discoveryAcetylcholinesterase inhibitorStereochemistryComputational chemistryCombinatorial chemistryEnzymeBiochemistryReceptorMedicineNursingComputational Drug Discovery MethodsCholinesterase and Neurodegenerative DiseasesProtein Structure and Dynamics