In-silico design and ADMET predictions of some new imidazo[1,2-a]pyridine-3-carboxamides (IPAs) as anti-tubercular agents
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Clinical Tuberculosis and Other Mycobacterial Diseases"
DOI: 10.1016/j.jctube.2021.100276
Abstract: Tuberculosis (TB) is one of the leading infectious diseases worldwide even with the ravaging COVID-19 pandemic in recent times. This mandated further search and exploration of more possible anti-TB drug candidates against M. tuberculosis strains.… read more here.
Keywords: design admet; silico design; predictions new; admet predictions ... See more keywords
Benchmarking ML in ADMET predictions: the practical impact of feature representations in ligand-based models
Sign Up to like & getrecommendations! Published in 2025 at "Journal of Cheminformatics"
DOI: 10.1186/s13321-025-01041-0
Abstract: This study, focusing on predicting Absorption, Distribution, Metabolism, Excretion, and Toxicology (ADMET) properties, addresses the key challenges of ML models trained using ligand-based representations. We propose a structured approach to data feature selection, taking a… read more here.
Keywords: ligand based; models trained; admet predictions; model ... See more keywords
Computational and ADMET Predictions of Novel Compounds as Dual Inhibitors of BuChE and GSK-3β to Combat Alzheimer’s Disease
Sign Up to like & getrecommendations! Published in 2024 at "Pharmaceutics"
DOI: 10.3390/pharmaceutics16080991
Abstract: Background: Alzheimer’s disease is a serious and widespread neurodegenerative illness in the modern healthcare scenario. GSK-3β and BuChE are prominent enzymatic targets associated with Alzheimer’s disease. Co-targeting GSK3β and BChE in Alzheimer’s disease helps to… read more here.
Keywords: alzheimer disease; disease; admet predictions; dual inhibitors ... See more keywords