Nowadays, organic chemicals are crucial components in virtually every aspect of daily life, serving as indispensable elements for modern society. The ongoing synthesis of chemicals and the various potential harmful effects on living organisms are pro...
Journal of chemical information and modeling
Apr 9, 2025
The advent of powerful machine learning algorithms as well as the availability of high volume of pharmacological data has given new fuel to QSAR, opening new unprecedented options for deriving highly predictive models for assisting the rationale desi...
SAR and QSAR in environmental research
Apr 7, 2025
Drug discovery's success lies in potent inhibition against a target and optimum pharmacokinetic and toxicokinetic properties of drug molecules. Membrane permeability is a crucial factor in determining the absorption, distribution, metabolism, and exc...
Conventional clinical microbiological techniques are enhanced by the introduction of artificial intelligence (AI). Comprehensive data processing and analysis enabled the development of curated datasets that has been effectively used in training diffe...
Ubiquitous per- and poly-fluoroalkyl substances (PFAS) threaten human's health and attract worldwide attention. PFAS-mediated toxicity involves adverse effects of PFAS on proteins, and assessment of PFAS-protein binding interactions helps to explain ...
Duckweed, a sustainable, protein-rich aquatic plant, has recently emerged as a promising source of bioactive peptides. However, their identification remains limited and challenging in such complex mixtures. Following duckweed hydrolysis with pepsin, ...
Drug-induced cardiotoxicity (DICT) is a significant challenge in drug development and public health. DICT can arise from various mechanisms; New Approach Methods (NAMs), including quantitative structure-activity relationships (QSARs), have been exten...
SAR and QSAR in environmental research
Mar 20, 2025
P38α has been identified as a key target for drug design to treat a wide range of diseases. In this study, multiple independent Gaussian accelerated molecular dynamics (GaMD) simulations, deep learning (DL), and the molecular mechanics generalized Bo...
Neuraminidase (NA) is an essential enzyme located at the outer layer of the influenza virus and plays a key role in the release of virions from infected cells. The rising incidence of global epidemics has made the urgent need for effective antiviral ...
Journal of chemical information and modeling
Mar 14, 2025
Ischemic stroke's complex pathophysiology demands therapeutic approaches targeting multiple pathways simultaneously, yet current treatments remain limited. We developed an innovative drug discovery pipeline combining a deep learning approach with exp...
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