A5020521097- Computational Drug Discovery Methods
- Analytical Chemistry and Chromatography
- Receptor Mechanisms and Signaling
- Medical Imaging and Analysis
- Artificial Intelligence in Healthcare and Education
- Metabolomics and Mass Spectrometry Studies
- Digital Imaging in Medicine
- Protein Structure and Dynamics
Jagiellonian University
2024-2025
Medicina
2024
National Centre for Research and Development
2024
SerotoninAI is an innovative web application for scientific purposes focused on the serotonergic system. By leveraging SerotoninAI, researchers can assess affinity (pKi value) of a molecule to all main serotonin receptors and transporters based structure introduced as SMILES. Additionally, provides essential insights into critical attributes potential drugs such blood–brain barrier penetration human intestinal absorption. The complexity system demands advanced tools accurate predictions,...
Depression, a serious mood disorder, affects about 5% of the population. Currently, there are two groups antidepressants that first-line treatment for depressive disorder: selective serotonin reuptake inhibitors and serotonin–norepinephrine inhibitors. The aim study was to develop Quantitative Structure–Activity Relationship (QSAR) models (SERT) norepinephrine (NET) transporters predict affinity inhibition potential new molecules. Models were developed using Automated Machine Learning tool...
Understanding the features of compounds that determine their high serotonergic activity and selectivity for specific receptor subtypes represents a pivotal challenge in drug discovery, directly impacting ability to minimize adverse events while maximizing therapeutic efficacy. Up now, this process has been puzzle limited few targets. One approach represented literature focuses on structure whereas study, we followed another strategy by creating AI-based models capable predicting based...
: The aryl hydrocarbon receptor (AhR) plays a crucial role in immune and metabolic processes. large molecular diversity of ligands capable activating AhR makes it impossible to determine the structural features useful for design new potent modulators. Thus, field drug discovery, intricate nature activation necessitates development novel tools address related challenges.