AIMC Topic: Drug Discovery

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A statistical comparison between Matthews correlation coefficient (MCC), prevalence threshold, and Fowlkes-Mallows index.

Journal of biomedical informatics Jun 21, 2023
Even if assessing binary classifications is a common task in scientific research, no consensus on a single statistic summarizing the confusion matrix has been reached so far. In recent studies, we demonstrated the advantages of the Matthews correlati...
Algorithms Drug Discovery Prevalence Fuzzy Logic Entropy
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Faster and more diverse de novo molecular optimization with double-loop reinforcement learning using augmented SMILES.

Journal of computer-aided molecular design Jun 17, 2023
Using generative deep learning models and reinforcement learning together can effectively generate new molecules with desired properties. By employing a multi-objective scoring function, thousands of high-scoring molecules can be generated, making th...
Neural Networks, Computer Reproducibility of Results Drug Design Drug Discovery
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Quantum computing for near-term applications in generative chemistry and drug discovery.

Drug discovery today Jun 16, 2023
In recent years, drug discovery and life sciences have been revolutionized with machine learning and artificial intelligence (AI) methods. Quantum computing is touted to be the next most significant leap in technology; one of the main early practical...
Artificial Intelligence Drug Discovery Quantum Theory Biological Science Disciplines Computing Methodologies
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Leveraging Cell Painting Images to Expand the Applicability Domain and Actively Improve Deep Learning Quantitative Structure-Activity Relationship Models.

Chemical research in toxicology Jun 16, 2023
The search for chemical hit material is a lengthy and increasingly expensive drug discovery process. To improve it, ligand-based quantitative structure-activity relationship models have been broadly applied to optimize primary and secondary compound ...
Drug Discovery Deep Learning Ligands Quantitative Structure-Activity Relationship
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A Simple Way to Incorporate Target Structural Information in Molecular Generative Models.

Journal of chemical information and modeling Jun 15, 2023
Deep learning generative models are now being applied in various fields including drug discovery. In this work, we propose a novel approach to include target 3D structural information in molecular generative models for structure-based drug design. Th...
Neural Networks, Computer Drug Design Drug Discovery Proteins Models, Molecular
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AI/ML in Precision Medicine: A Look Beyond the Hype.

Therapeutic innovation & regulatory science Jun 13, 2023
Artificial Intelligence (AI) and Machine Learning (ML) are making headlines in medical research, especially in drug discovery, digital imaging, disease diagnostics, genetic testing, and optimal care pathway (personalized care). However, the potential...
Artificial Intelligence Machine Learning Precision Medicine Drug Discovery Data Accuracy
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Structure-Based Drug Discovery with Deep Learning.

Chembiochem : a European journal of chemical biology Jun 13, 2023
Artificial intelligence (AI) in the form of deep learning has promise for drug discovery and chemical biology, for example, to predict protein structure and molecular bioactivity, plan organic synthesis, and design molecules de novo. While most of th...
Artificial Intelligence Drug Design Drug Discovery Deep Learning Kinetics
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Prediction of Human Organ Toxicity via Artificial Intelligence Methods.

Chemical research in toxicology Jun 10, 2023
Unpredicted human organ level toxicity remains one of the major reasons for drug clinical failure. There is a critical need for cost-efficient strategies in the early stages of drug development for human toxicity assessment. At present, artificial in...
Humans Artificial Intelligence Machine Learning Algorithms Computer Simulation Drug Discovery
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Deep learning-based classification model for GPR151 activator activity prediction.

BMC bioinformatics Jun 9, 2023
BACKGROUND: GPR151 is a kind of protein belonging to G protein-coupled receptor family that is closely associated with a variety of physiological and pathological processes.The potential use of GPR151 as a therapeutic target for the management of met...
Neural Networks, Computer Algorithms Drug Discovery Deep Learning Drug Evaluation, Preclinical
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Artificial Intelligence for Computer-Aided Drug Discovery.

Drug research Jun 5, 2023
The continuous implementation of Artificial Intelligence (AI) in multiple scientific domains and the rapid advancement in computer software and hardware, along with other parameters, have rapidly fuelled this development. The technology can contribut...
Artificial Intelligence Software Computers Drug Design Drug Discovery
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