AIMC Topic: Drug Discovery

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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...
Machine Learning Drug Discovery Anti-Bacterial Agents Small Molecule Libraries Bacterial Proteins Quorum Sensing Molecular Dynamics Simulation Staphylococcus aureus Pharmacophore
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Predicting new drug indications based on double variational autoencoders.

Computers in biology and medicine Jul 18, 2023
Experimental drug development is costly, complex, and time-consuming, and the number of drugs that have been put into application treatment is small. The identification of drug-disease correlations can provide important information for drug discovery...
Drug Discovery Neural Networks, Computer Algorithms
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Improving Compound-Protein Interaction Prediction by Self-Training with Augmenting Negative Samples.

Journal of chemical information and modeling Jul 17, 2023
Identifying compound-protein interactions (CPIs) is crucial for drug discovery. Since experimentally validating CPIs is often time-consuming and costly, computational approaches are expected to facilitate the process. Rapid growths of available CPI d...
Proteins Databases, Protein Drug Discovery Machine Learning
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Deep learning in preclinical antibody drug discovery and development.

Methods (San Diego, Calif.) Jul 15, 2023
Antibody drugs have become a key part of biotherapeutics. Patients suffering from various diseases have benefited from antibody therapies. However, its development process is rather long, expensive and risky. To speed up the process, reduce cost and ...
Deep Learning Humans Drug Discovery Artificial Intelligence
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Leveraging artificial intelligence in the fight against infectious diseases.

Science (New York, N.Y.) Jul 13, 2023
Despite advances in molecular biology, genetics, computation, and medicinal chemistry, infectious disease remains an ominous threat to public health. Addressing the challenges posed by pathogen outbreaks, pandemics, and antimicrobial resistance will ...
Humans Artificial Intelligence Anti-Infective Agents Drug Discovery Communicable Diseases Pandemics Communicable Disease Control Public Health
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Artificial intelligence and cheminformatics tools: a contribution to the drug development and chemical science.

Journal of biomolecular structure & dynamics Jul 11, 2023
In the ever-evolving field of drug discovery, the integration of Artificial Intelligence (AI) and Machine Learning (ML) with cheminformatics has proven to be a powerful combination. Cheminformatics, which combines the principles of computer science a...
Humans Artificial Intelligence Drug Development Cheminformatics Drug Discovery Machine Learning
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Integrating inflammatory biomarker analysis and artificial-intelligence-enabled image-based profiling to identify drug targets for intestinal fibrosis.

Cell chemical biology Jul 11, 2023
Intestinal fibrosis, often caused by inflammatory bowel disease, can lead to intestinal stenosis and obstruction, but there are no approved treatments. Drug discovery has been hindered by the lack of screenable cellular phenotypes. To address this, w...
Fibrosis Biomarkers Artificial Intelligence Intelligence Humans Drug Discovery
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OCMR: A comprehensive framework for optical chemical molecular recognition.

Computers in biology and medicine Jun 27, 2023
Artificial intelligence (AI) has achieved significant progress in the field of drug discovery. AI-based tools have been used in all aspects of drug discovery, including chemical structure recognition. We propose a chemical structure recognition frame...
Drug Discovery Artificial Intelligence
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Emerging Pharmacotherapeutic Strategies to Overcome Undruggable Proteins in Cancer.

International journal of biological sciences Jun 26, 2023
Targeted therapies in cancer treatment can improve efficacy and reduce adverse effects by altering the tissue exposure of specific biomolecules. However, there are still large number of target proteins in cancer are still undruggable, owing to the f...
Drug Discovery Artificial Intelligence Humans Neoplasms Proteolysis Proteins
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New directions in psychiatric drug development: promising therapeutics in the pipeline.

Expert opinion on drug discovery Jun 23, 2023
INTRODUCTION: Psychiatric disorders are a leading cause of disability worldwide, calling for an urgent need for new treatments, early detection, early intervention, and precision medicine. Drug discovery and development in psychiatry continues to exp...
Drug Discovery Humans Biomarkers Mental Disorders Precision Medicine Artificial Intelligence
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