Recent trends in artificial intelligence-driven identification and development of anti-neurodegenerative therapeutic agents
K Kashyap, MI Siddiqi - Molecular Diversity, 2021 - Springer
Neurological disorders affect various aspects of life. Finding drugs for the central nervous
system is a very challenging and complex task due to the involvement of the blood–brain …
system is a very challenging and complex task due to the involvement of the blood–brain …
Validation of acetylcholinesterase inhibition machine learning models for multiple species
PA Vignaux, TR Lane, F Urbina, J Gerlach… - Chemical research in …, 2023 - ACS Publications
Acetylcholinesterase (AChE) is an important enzyme and target for human therapeutics,
environmental safety, and global food supply. Inhibitors of this enzyme are also used for pest …
environmental safety, and global food supply. Inhibitors of this enzyme are also used for pest …
The antiviral drug tilorone is a potent and selective inhibitor of acetylcholinesterase
PA Vignaux, E Minerali, TR Lane, DH Foil… - Chemical research in …, 2021 - ACS Publications
Acetylcholinesterase (AChE) is an important drug target in neurological disorders like
Alzheimer's disease, Lewy body dementia, and Parkinson's disease dementia as well as for …
Alzheimer's disease, Lewy body dementia, and Parkinson's disease dementia as well as for …
Quantitative Structure–Activity Relationship Modeling of Pea Protein-Derived Acetylcholinesterase and Butyrylcholinesterase Inhibitory Peptides
The aim of this work was to determine the structural requirements for peptides that inhibit
acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) activities. The data set …
acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) activities. The data set …
Design of novel isoxazole derivatives as tubulin inhibitors using computer-aided techniques: QSAR modeling, in silico ADMETox, molecular docking, molecular …
In the current work, computational methods were used to investigate new isoxazole
derivatives that could be used as tubulin inhibitors. The study aims to develop a reliable …
derivatives that could be used as tubulin inhibitors. The study aims to develop a reliable …
Aug-MIA-QSAR based strategy in bioactivity prediction of a series of flavonoid derivatives as HIV-1 inhibitors
P Muthukumaran, M Rajiniraja - Journal of Theoretical Biology, 2019 - Elsevier
Multivariate image analysis-quantitative structure-activity relationship (MIA-QSAR) is a
simple and quite accessible QSAR method for predicting biological activities of compounds …
simple and quite accessible QSAR method for predicting biological activities of compounds …
Docking and 2D-Structure-activity Relationship and ADMET Studies of Acetylcholinesterase Inhibitors
F Ansari, A Niazi, J Ghasemi… - Physical Chemistry …, 2022 - physchemres.org
In this work, a quantitative structure-activity relationship (QSAR) for some tacrine derivatives
inhibitors of acetylcholinesterase was modeled using ligand-receptor interconnection …
inhibitors of acetylcholinesterase was modeled using ligand-receptor interconnection …
3D QSAR based Virtual Screening of Flavonoids as Acetylcholinesterase Inhibitors
S Andole, H Sd, S Sudhula, L Vislavath… - Worldwide Congress on …, 2022 - Springer
In an attempt to develop therapeutic agents to treat Alzheimer's disease, a series of
flavonoid analogues were collected, which already had established acetylcholinesterase …
flavonoid analogues were collected, which already had established acetylcholinesterase …
The antiviral drug tilorone is a potent and selective inhibitor of acetylcholinesterase
PA Vignaux, ACP Rubio, S Ekins - US Patent App. 18/026,779, 2023 - Google Patents
The identification of new acetylcholinesterase (AChE) inhibitors is described. For example,
tilorone was newly identified as an AChE inhibitor by use of a machine learning model …
tilorone was newly identified as an AChE inhibitor by use of a machine learning model …