AIMC Topic: Drug Evaluation, Preclinical

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An object detection-based model for automated screening of stem-cells senescence during drug screening.

Neural networks : the official journal of the International Neural Network Society Nov 23, 2024
Deep learning-based cell senescence detection is crucial for accurate quantitative analysis of senescence assessment. However, senescent cells are small in size and have little differences in appearance and shape in different states, which leads to i...
Mesenchymal Stem Cells Humans Induced Pluripotent Stem Cells Cellular Senescence Neural Networks, Computer Drug Evaluation, Preclinical Deep Learning
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vScreenML v2.0: Improved Machine Learning Classification for Reducing False Positives in Structure-Based Virtual Screening.

International journal of molecular sciences Nov 18, 2024
The enthusiastic adoption of make-on-demand chemical libraries for virtual screening has highlighted the need for methods that deliver improved hit-finding discovery rates. Traditional virtual screening methods are often inaccurate, with most compoun...
Machine Learning Software Humans Drug Evaluation, Preclinical Small Molecule Libraries Drug Discovery User-Computer Interface
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Deep learning pipeline for accelerating virtual screening in drug discovery.

Scientific reports Nov 16, 2024
In the race to combat ever-evolving diseases, the drug discovery process often faces the hurdles of high-cost and time-consuming procedures. To tackle these challenges and enhance the efficiency of identifying new therapeutic agents, we introduce Vir...
Ligands Molecular Docking Simulation Drug Discovery Antiviral Agents Drug Evaluation, Preclinical Deep Learning Humans Software
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Screening for Potential Antiviral Compounds from Cyanobacterial Secondary Metabolites Using Machine Learning.

Marine drugs Nov 5, 2024
The secondary metabolites of seawater and freshwater blue-green algae are a rich natural product pool containing diverse compounds with various functions, including antiviral compounds; however, high-efficiency methods to screen such compounds are la...
Drug Evaluation, Preclinical HIV-1 Machine Learning Cyanobacteria Antiviral Agents Humans Biological Products Molecular Docking Simulation
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AlzyFinder: A Machine-Learning-Driven Platform for Ligand-Based Virtual Screening and Network Pharmacology.

Journal of chemical information and modeling Oct 31, 2024
Alzheimer's disease (AD), a prevalent neurodegenerative disorder, presents significant challenges in drug development due to its multifactorial nature and complex pathophysiology. The AlzyFinder Platform, introduced in this study, addresses these cha...
User-Computer Interface Drug Evaluation, Preclinical Ligands Network Pharmacology Humans Machine Learning Alzheimer Disease Drug Discovery
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Machine Learning-Driven Data Valuation for Optimizing High-Throughput Screening Pipelines.

Journal of chemical information and modeling Oct 23, 2024
In the rapidly evolving field of drug discovery, high-throughput screening (HTS) is essential for identifying bioactive compounds. This study introduces a novel application of data valuation, a concept for evaluating the importance of data points bas...
Drug Discovery Drug Evaluation, Preclinical High-Throughput Screening Assays Machine Learning
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Pre-training strategy for antiviral drug screening with low-data graph neural network: A case study in HIV-1 K103N reverse transcriptase.

Journal of computational chemistry Oct 22, 2024
Graph neural networks (GNN) offer an alternative approach to boost the screening effectiveness in drug discovery. However, their efficacy is often hindered by limited datasets. To address this limitation, we introduced a robust GNN training framework...
Machine Learning Molecular Docking Simulation Anti-HIV Agents Humans Neural Networks, Computer HIV-1 Reverse Transcriptase Inhibitors HIV Reverse Transcriptase Molecular Dynamics Simulation Drug Evaluation, Preclinical
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Enhanced drug classification using machine learning with multiplexed cardiac contractility assays.

Pharmacological research Oct 11, 2024
Cardiac screening of newly discovered drugs remains a longstanding challenge for the pharmaceutical industry. While therapeutic efficacy and cardiotoxicity are evaluated through preclinical biochemical and animal testing, 90 % of lead compounds fail ...
Cells, Cultured Drug Evaluation, Preclinical Myocytes, Cardiac Humans Machine Learning Tissue Engineering Myocardial Contraction
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An artificial intelligence accelerated virtual screening platform for drug discovery.

Nature communications Sep 5, 2024
Structure-based virtual screening is a key tool in early drug discovery, with growing interest in the screening of multi-billion chemical compound libraries. However, the success of virtual screening crucially depends on the accuracy of the binding p...
Protein Binding Drug Evaluation, Preclinical Ligands Crystallography, X-Ray Molecular Docking Simulation NAV1.7 Voltage-Gated Sodium Channel Small Molecule Libraries Humans Ubiquitin-Protein Ligases Drug Discovery Artificial Intelligence
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Innovative virtual screening of PD-L1 inhibitors: the synergy of molecular similarity, neural networks and GNINA docking.

Future medicinal chemistry Sep 4, 2024
Immune checkpoint inhibitors targeting PD-L1 are crucial in cancer research for preventing cancer cells from evading the immune system. This study developed a screening model combining ANN, molecular similarity, and GNINA 1.0 docking to target PD-L1...
B7-H1 Antigen Humans Molecular Structure Drug Evaluation, Preclinical Neural Networks, Computer Molecular Docking Simulation Immune Checkpoint Inhibitors
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