International journal of molecular sciences
May 14, 2025
Cryptic sites, which are transient binding sites that emerge through protein conformational changes upon ligand binding, are valuable targets for drug discovery, particularly for allosteric modulators. However, identifying these sites remains challen...
In today's world, with an increasing patient population, the need for medications is increasing rapidly. However, the current practice of drug development is time-consuming and requires a lot of investment by the pharmaceutical industries. Currently,...
Muscarinic receptor subtype 1 (M1) is a G protein-coupled receptor (GPCR) and a key pharmacological target for peripheral neuropathy, chronic obstructive pulmonary disease, nerve agent exposures, and cognitive disorders. Screening and identifying com...
Journal of chemical information and modeling
May 12, 2025
Today's drug discovery increasingly relies on computational and machine learning approaches to identify novel candidates, yet data scarcity remains a significant challenge. To address this limitation, we present , an application specifically designed...
Journal of chemical information and modeling
May 12, 2025
Retroviruses such as HIV cause significant diseases in humans and other organisms, making the discovery of antiretroviral (ARV) drugs a critical priority. While databases like ChEMBL contain valuable information, their complexity poses challenges. Th...
The integration of high-throughput experimentation and machine learning is transforming data-driven antibody engineering, revolutionizing the discovery and optimization of antibody therapeutics. These approaches employ extensive datasets comprising a...
BACKGROUND: Drug-target binding affinity (DTA) prediction can accelerate the drug screening process, and deep learning techniques have been used in all facets of drug research. Affinity prediction based on deep learning methods has proven crucial to ...
Butyrylcholinesterase (BChE), plays a critical role in alleviating the symptoms of Alzheimer's disease (AD) by regulating acetylcholine levels, emerging as an attractive target for AD treatment. This study employed a quantitative structure-activity r...
The Nipah virus (NiV), a lethal pathogen from the Paramyxoviridae family, presents a significant global health threat as a result of its high mortality rate and inter-human transmission. This investigation employed in silico methods that were assiste...
International journal of molecular sciences
May 7, 2025
Parkinson's disease (PD) is a complex neurodegenerative disorder lacking effective disease-modifying treatments. In this study, we integrated large-scale protein-protein interaction networks with a multi-modal graph neural network (GNN) to identify a...
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