AIMC Topic: Drug Design
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Flavonoid as a Potent Antioxidant: Quantitative Structure-Activity Relationship Analysis, Mechanism Study, and Molecular Design by Synergizing Molecular Simulation and Machine Learning.
The journal of physical chemistry. A
Jul 18, 2024
In this work, a quantitative structure-antioxidant activity relationship of flavonoids was performed using a machine learning (ML) method. To achieve lipid-soluble, highly antioxidant flavonoids, 398 molecular structures with various substitute group...
MDFit: automated molecular simulations workflow enables high throughput assessment of ligands-protein dynamics.
Journal of computer-aided molecular design
Jul 17, 2024
Molecular dynamics (MD) simulation is a powerful tool for characterizing ligand-protein conformational dynamics and offers significant advantages over docking and other rigid structure-based computational methods. However, setting up, running, and an...
Redefining a new frontier in alkaptonuria therapy with AI-driven drug candidate design via innovation.
Zeitschrift fur Naturforschung. C, Journal of biosciences
Jul 12, 2024
A rare metabolic condition called alkaptonuria (AKU) is caused by a decrease in homogentisate 1,2 dioxygenase (HGO) activity due to a mutation in homogentisate dioxygenase (HGD) gene. Homogentisic acid is a byproduct of the catabolism of tyrosine and...
Finding Relevant Retrosynthetic Disconnections for Stereocontrolled Reactions.
Journal of chemical information and modeling
Jul 12, 2024
Machine learning-driven computer-aided synthesis planning (CASP) tools have become important tools for idea generation in the design of complex molecule synthesis but do not adequately address the stereochemical features of the target compounds. A no...
Application of artificial intelligence in drug design: A review.
Computers in biology and medicine
Jul 10, 2024
Artificial intelligence (AI) is a field of computer science that involves acquiring information, developing rule bases, and mimicking human behaviour. The fundamental concept behind AI is to create intelligent computer systems that can operate with m...
Vaccine design and development: Exploring the interface with computational biology and AI.
International reviews of immunology
Jul 10, 2024
Computational biology involves applying computer science and informatics techniques in biology to understand complex biological data. It allows us to collect, connect, and analyze biological data at a large scale and build predictive models. In the t...
DrugFlow: An AI-Driven One-Stop Platform for Innovative Drug Discovery.
Journal of chemical information and modeling
Jun 26, 2024
Artificial intelligence (AI)-aided drug design has demonstrated unprecedented effects on modern drug discovery, but there is still an urgent need for user-friendly interfaces that bridge the gap between these sophisticated tools and scientists, parti...
The Role of AI in Drug Discovery.
Chembiochem : a European journal of chemical biology
Jun 26, 2024
The emergence of Artificial Intelligence (AI) in drug discovery marks a pivotal shift in pharmaceutical research, blending sophisticated computational techniques with conventional scientific exploration to break through enduring obstacles. This revie...
Machine learning-based QSAR and LB-PaCS-MD guided design of SARS-CoV-2 main protease inhibitors.
Bioorganic & medicinal chemistry letters
Jun 24, 2024
The global outbreak of the COVID-19 pandemic caused by the SARS-CoV-2 virus had led to profound respiratory health implications. This study focused on designing organoselenium-based inhibitors targeting the SARS-CoV-2 main protease (M). The ligand-bi...
Advancing drug discovery with deep attention neural networks.
Drug discovery today
Jun 24, 2024
In the dynamic field of drug discovery, deep attention neural networks are revolutionizing our approach to complex data. This review explores the attention mechanism and its extended architectures, including graph attention networks (GATs), transform...
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