Computationally Driven Design of Novel BACE-1 Inhibitors for Alzheimer's Disease
Chinn, M. M.; Mateos, D. L.; Riley, M. A.; Siegel, J. B.
Show abstract
Alzheimers disease is the most common form of dementia affecting 35 million people globally. One of the major efforts in the development of a treatment for Alzheimers is to reduce the rate of plaque formation, the common hallmark of Alzheimers disease. The protease BACE-1 has been demonstrated to play a role in catalyzing plaque formation and is therefore a major drug target. Here we report potential new drug candidates building upon Verubecestat, developed through computationally driven molecular modeling methods. Both designed molecules have improved docking scores relative to Verubecestat when modeled in the BACE-1 active site, and therefore present potential new leads for more effective therapeutics to combat Alzheimers disease.
Matching journals
The top 9 journals account for 50% of the predicted probability mass.
Similar papers in this journal
- Deep learning based predictive modeling to screen natural compounds against TNF-alpha for the potential management of Rheumatoid Arthritis: Virtual screening to comprehensive in silico investigation 97%
- Molecular docking, simulation and binding free energy analysis of small molecules as PfHT1 inhibitors 97%
- Identification of Natural Antiviral Drug Candidates Against Tilapia Lake Virus: Computational Drug Design Approaches 96%
Similar papers in this journal
- De novo drug designing coupled with brute force screening and structure guided lead optimization gives highly specific inhibitor of METTL3: a potential cure for Acute Myeloid Leukaemia 97%
- Pharmacophore modeling, 2D-QSAR, Molecular Docking and ADME studies for the discovery of inhibitors of PBP2a in MRSA 96%
- Molecular Elucidation of Pancreatic Elastase Inhibition by Baicalein 96%
Similar papers in this journal
- Utilizing Heteroatom Types and Numbers from Extensive Ligand Libraries to Develop Novel hERG Blocker QSAR Models Using Machine Learning-based Classifiers 97%
- Chalcogen derivatives for the treatment of African trypanosomiasis: biological evaluation of thio and seleno- semicarbazones and their azole derivatives 95%
- Discovery of a Novel Non-Narcotic Analgesic Derived from the CL-20 Explosive: Synthesis, Pharmacology and Target Identification of Thio-wurtzine, a Potent Inhibitor of the Opioid Receptors and the Voltage-Dependent Calcium Channels 95%
Similar papers in this journal
- Discovery of Z1362873773: A Novel Fascin Inhibitor from a Large Chemical Library for Colorectal Cancer 96%
- Mechanistic insights into the Japanese Encephalitis Virus RNA dependent RNA polymerase protein inhibition by bioflavonoids from Azadirachta indica 96%
- Bacopa monnieri phytochemicals as promising BACE1 inhibitors for Alzheimers Disease Therapy 95%
Similar papers in this journal
- Nitroimidazopyrazinones with oral activity against tuberculosis and Chagas disease in mouse models of infection 93%
- Discovery of Chlorofluoroacetamide-Based Covalent Inhibitors for SARS-CoV-2 3CL Protease 93%
- Probing the Plasticity in the Active Site of Protein N-terminal Methyltransferase 1 Using Bisubstrate Analogs 92%
"Similar papers" are the closest papers from that journal in the model's embedding space. They show what the match is built on, but the ranking comes mostly from a classifier over the whole training set, not from these examples alone.