AIMC Topic: Drug Design

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Neural Networks in the Design of Molecules with Affinity to Selected Protein Domains.

International journal of molecular sciences Jan 16, 2023
Drug design with machine learning support can speed up new drug discoveries. While current databases of known compounds are smaller in magnitude (approximately 108), the number of small drug-like molecules is estimated to be between 1023 and 1060. Th...
Neural Networks, Computer Artificial Intelligence Bayes Theorem Protein Domains Molecular Docking Simulation Drug Design
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AlphaFold2 protein structure prediction: Implications for drug discovery.

Current opinion in structural biology Jan 6, 2023
The drug discovery process involves designing compounds to selectively interact with their targets. The majority of therapeutic targets for low molecular weight (small molecule) drugs are proteins. The outstanding accuracy with which recent artificia...
Proteins Drug Design Drug Discovery Artificial Intelligence
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Computational Predictions of Nonclinical Pharmacokinetics at the Drug Design Stage.

Journal of chemical information and modeling Jan 3, 2023
Although computational predictions of pharmacokinetics (PK) are desirable at the drug design stage, existing approaches are often limited by prediction accuracy and human interpretability. Using a discovery data set of mouse and rat PK studies at Roc...
Rats Pharmaceutical Preparations Drug Design Pharmacokinetics Administration, Intravenous Models, Biological Biological Availability Humans Neural Networks, Computer Animals
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SuHAN: Substructural hierarchical attention network for molecular representation.

Journal of molecular graphics & modelling Dec 25, 2022
Recently, molecular representation and property exploration, with the combination of neural network, play a critical role in the field of drug design and discovery for assisting in drug related research. However, previous research in molecular repres...
Neural Networks, Computer Drug Design
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Advances in Drug Design and Development for Human Therapeutics Using Artificial Intelligence-I.

Biomolecules Dec 10, 2022
Artificial intelligence (AI) has emerged as a key player in modern healthcare, especially in the pharmaceutical industry for the development of new drugs and vaccine candidates [...].
Drug Design Artificial Intelligence Delivery of Health Care Humans
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Exploration of Chemical Space Guided by PixelCNN for Fragment-Based De Novo Drug Discovery.

Journal of chemical information and modeling Dec 1, 2022
We report a novel framework for achieving fragment-based molecular design using pixel convolutional neural network (PixelCNN) combined with the simplified molecular input line entry system (SMILES) as molecular representation. While a widely used rec...
Molecular Structure Neural Networks, Computer Drug Design Drug Discovery
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The search for new efficient inhibitors of SARS-COV-2 through the drug design developed by artificial intelligence.

Journal of biomolecular structure & dynamics Nov 24, 2022
The pandemic caused by Sars-CoV-2 is a viral infection that has generated one of the most significant health problems worldwide. Previous studies report the main protease (Mpro) as a potential target for this virus, as it is considered a crucial enzy...
Molecular Docking Simulation Drug Design Molecular Dynamics Simulation Protease Inhibitors Algorithms SARS-CoV-2 COVID-19 Humans Artificial Intelligence
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Generative deep learning enables the discovery of a potent and selective RIPK1 inhibitor.

Nature communications Nov 12, 2022
The retrieval of hit/lead compounds with novel scaffolds during early drug development is an important but challenging task. Various generative models have been proposed to create drug-like molecules. However, the capacity of these generative models ...
Deep Learning Necroptosis Drug Design Drug Discovery Neural Networks, Computer
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A New Hybrid Neural Network Deep Learning Method for Protein-Ligand Binding Affinity Prediction and De Novo Drug Design.

International journal of molecular sciences Nov 11, 2022
Accurately predicting ligand binding affinity in a virtual screening campaign is still challenging. Here, we developed hybrid neural network (HNN) machine deep learning methods, HNN-denovo and HNN-affinity, by combining the 3D-CNN (convolutional neur...
Deep Learning Proteins Ligands Molecular Docking Simulation Drug Design Neural Networks, Computer
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Systems Drug Design for Muscle Invasive Bladder Cancer and Advanced Bladder Cancer by Genome-Wide Microarray Data and Deep Learning Method with Drug Design Specifications.

International journal of molecular sciences Nov 10, 2022
Bladder cancer is the 10th most common cancer worldwide. Due to the lack of understanding of the oncogenic mechanisms between muscle-invasive bladder cancer (MIBC) and advanced bladder cancer (ABC) and the limitations of current treatments, novel the...
Deep Learning Urinary Bladder Neoplasms Drug Design Microarray Analysis Muscles Humans
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