AIMC Topic: High-Throughput Screening Assays

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GPCRLigNet: rapid screening for GPCR active ligands using machine learning.

Journal of computer-aided molecular design Feb 25, 2023
Molecules with bioactivity towards G protein-coupled receptors represent a subset of the vast space of small drug-like molecules. Here, we compare machine learning models, including dilated graph convolutional networks, that conduct binary classifica...
Receptors, G-Protein-Coupled Ligands High-Throughput Screening Assays Machine Learning Molecular Docking Simulation
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High throughput screening of mesenchymal stem cell lines using deep learning.

Scientific reports Oct 20, 2022
Mesenchymal stem cells (MSCs) are increasingly used as regenerative therapies for patients in the preclinical and clinical phases of various diseases. However, the main limitations of such therapies include functional heterogeneity and the lack of ap...
High-Throughput Screening Assays Alprostadil Deep Learning Mesenchymal Stem Cells Humans Machine Learning
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DENVIS: Scalable and High-Throughput Virtual Screening Using Graph Neural Networks with Atomic and Surface Protein Pocket Features.

Journal of chemical information and modeling Sep 26, 2022
Computational methods for virtual screening can dramatically accelerate early-stage drug discovery by identifying potential hits for a specified target. Docking algorithms traditionally use physics-based simulations to address this challenge by estim...
Neural Networks, Computer Membrane Proteins Ligands High-Throughput Screening Assays Molecular Docking Simulation Protein Binding Machine Learning Algorithms
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Deep-learning analysis of micropattern-based organoids enables high-throughput drug screening of Huntington's disease models.

Cell reports methods Sep 19, 2022
Organoids are carrying the promise of modeling complex disease phenotypes and serving as a powerful basis for unbiased drug screens, potentially offering a more efficient drug-discovery route. However, unsolved technical bottlenecks of reproducibilit...
Reproducibility of Results Deep Learning Humans Huntington Disease Organoids Drug Evaluation, Preclinical High-Throughput Screening Assays
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Nucleoside Triphosphate Hydrolases Assay in Toxoplasm gondii and Neospora caninum for High-Throughput Screening using a Robot Arm.

Journal of visualized experiments : JoVE Jul 22, 2022
Protozoan parasites infect humans and many warm-blooded animals. Toxoplasma gondii, a major protozoan parasite, is commonly found in HIV-positive patients, organ transplant recipients and pregnant women, resulting in the severe health condition, Toxo...
Neospora Coccidiosis N-Glycosyl Hydrolases Nucleosides Dogs Female High-Throughput Screening Assays Humans Toxoplasma Animals Hydrolases Cattle Pregnancy Polyphosphates Antibodies, Protozoan Robotics
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Generalising from conventional pipelines using deep learning in high-throughput screening workflows.

Scientific reports Jul 6, 2022
The study of complex diseases relies on large amounts of data to build models toward precision medicine. Such data acquisition is feasible in the context of high-throughput screening, in which the quality of the results relies on the accuracy of the ...
High-Throughput Screening Assays Deep Learning Image Processing, Computer-Assisted Autophagy Workflow Humans
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Artificial Intelligence and Machine Learning for Lead-to-Candidate Decision-Making and Beyond.

Annual review of pharmacology and toxicology Jun 9, 2022
The use of artificial intelligence (AI) and machine learning (ML) in pharmaceutical research and development has to date focused on research: target identification; docking-, fragment-, and motif-based generation of compound libraries; modeling of sy...
High-Throughput Screening Assays Machine Learning Humans Drug Development Artificial Intelligence
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Machine Learning for the Discovery, Design, and Engineering of Materials.

Annual review of chemical and biomolecular engineering Mar 23, 2022
Machine learning (ML) has become a part of the fabric of high-throughput screening and computational discovery of materials. Despite its increasingly central role, challenges remain in fully realizing the promise of ML. This is especially true for th...
Machine Learning Algorithms High-Throughput Screening Assays
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High-throughput screening, next generation sequencing and machine learning: advanced methods in enzyme engineering.

Chemical communications (Cambridge, England) Feb 17, 2022
Enzyme engineering is an important biotechnological process capable of generating tailored biocatalysts for applications in industrial chemical conversion and biopharma. Typical enhancements sought in enzyme engineering and evolution campaigns inclu...
High-Throughput Nucleotide Sequencing Humans High-Throughput Screening Assays Protein Engineering Machine Learning Enzymes
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Testing Precision Limits of Neural Network-Based Quality Control Metrics in High-Throughput Digital Microscopy.

Pharmaceutical research Jan 26, 2022
OBJECTIVE: Digital microscopy is used to monitor particulates such as protein aggregates within biopharmaceutical products. The images that result encode a wealth of information that is underutilized in pharmaceutical process monitoring. For example,...
Microscopy Image Processing, Computer-Assisted Neural Networks, Computer Drug Compounding Proteins High-Throughput Screening Assays Reproducibility of Results Protein Aggregates
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