AIMC Topic: Small Molecule Libraries

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Identification of inhibitors for Agr quorum sensing system of Staphylococcus aureus by machine learning, pharmacophore modeling, and molecular dynamics approaches.

Journal of molecular modeling Jul 20, 2023
CONTEXT: Staphylococcus aureus is a highly pathogenic organism that is the most common cause of postoperative complications as well as severe infections like bacteremia and infective endocarditis. By mediating the formation of biofilms and the expres...
Staphylococcus aureus Bacterial Proteins Anti-Bacterial Agents Drug Discovery Small Molecule Libraries Pharmacophore Molecular Dynamics Simulation Quorum Sensing Machine Learning
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AI-Driven De Novo Design and Molecular Modeling for Discovery of Small-Molecule Compounds as Potential Drug Candidates Targeting SARS-CoV-2 Main Protease.

International journal of molecular sciences Apr 29, 2023
Over the past three years, significant progress has been made in the development of novel promising drug candidates against COVID-19. However, SARS-CoV-2 mutations resulting in the emergence of new viral strains that can be resistant to the drugs use...
Neural Networks, Computer Drug Discovery Coronavirus 3C Proteases COVID-19 Drug Treatment Artificial Intelligence Models, Molecular Small Molecule Libraries
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Discovery of RNA-targeted small molecules through the merging of experimental and computational technologies.

Expert opinion on drug discovery Nov 9, 2022
INTRODUCTION: The field of RNA-targeted small molecules is rapidly evolving, owing to the advances in experimental and computational technologies. With the identification of several bioactive small molecules that target RNA, including the FDA-approve...
Humans Artificial Intelligence RNA Small Molecule Libraries Technology Drug Discovery
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Informing geometric deep learning with electronic interactions to accelerate quantum chemistry.

Proceedings of the National Academy of Sciences of the United States of America Jul 28, 2022
Predicting electronic energies, densities, and related chemical properties can facilitate the discovery of novel catalysts, medicines, and battery materials. However, existing machine learning techniques are challenged by the scarcity of training dat...
Electronics Small Molecule Libraries Neural Networks, Computer Machine Learning Deep Learning
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Maximizing the integration of virtual and experimental screening in hit discovery.

Expert opinion on drug discovery Jun 14, 2022
INTRODUCTION: Experimental and virtual screening contributes to the discovery of more than 50% of clinical candidates. Considering the similar concept and goals, early-phase drug discovery would benefit from the effective integration of these approac...
Small Molecule Libraries Artificial Intelligence Drug Discovery Humans
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Artificial intelligence in virtual screening: Models versus experiments.

Drug discovery today May 18, 2022
A typical drug discovery project involves identifying active compounds with significant binding potential for selected disease-specific targets. Experimental high-throughput screening (HTS) is a traditional approach to drug discovery, but is expensiv...
Small Molecule Libraries Artificial Intelligence Machine Learning Drug Discovery
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Artificial Intelligence Technologies for COVID-19 De Novo Drug Design.

International journal of molecular sciences Mar 17, 2022
The recent covid crisis has provided important lessons for academia and industry regarding digital reorganization. Among the fascinating lessons from these times is the huge potential of data analytics and artificial intelligence. The crisis exponent...
Humans High-Throughput Nucleotide Sequencing Artificial Intelligence COVID-19 Drug Treatment Small Molecule Libraries Drug Design Drug Evaluation, Preclinical Antiviral Agents COVID-19 Ligands SARS-CoV-2 Structure-Activity Relationship Drug Discovery
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Artificial Intelligent Deep Learning Molecular Generative Modeling of Scaffold-Focused and Cannabinoid CB2 Target-Specific Small-Molecule Sublibraries.

Cells Mar 7, 2022
Design and generation of high-quality target- and scaffold-specific small molecules is an important strategy for the discovery of unique and potent bioactive drug molecules. To achieve this goal, authors have developed the deep-learning molecule gene...
Neural Networks, Computer Small Molecule Libraries Deep Learning Artificial Intelligence Cannabinoids Drug Design
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Artificial intelligence-enabled virtual screening of ultra-large chemical libraries with deep docking.

Nature protocols Feb 4, 2022
With the recent explosion of chemical libraries beyond a billion molecules, more efficient virtual screening approaches are needed. The Deep Docking (DD) platform enables up to 100-fold acceleration of structure-based virtual screening by docking onl...
Artificial Intelligence Ligands Molecular Docking Simulation Small Molecule Libraries Drug Discovery
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Don't Overweight Weights: Evaluation of Weighting Strategies for Multi-Task Bioactivity Classification Models.

Molecules (Basel, Switzerland) Nov 18, 2021
Machine learning models predicting the bioactivity of chemical compounds belong nowadays to the standard tools of cheminformaticians and computational medicinal chemists. Multi-task and federated learning are promising machine learning approaches tha...
Small Molecule Libraries Drug Design Humans Drug Discovery Machine Learning
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