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Computer-Aided Drug Discovery and Design: Recent Advances and Future Prospects
Computer-aided drug discovery and design involve the use of information technologies to identify and develop, on a rational ground, chemical...
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AI-Driven Enhancements in Drug Screening and Optimization
The greatest challenge in drug discovery remains the high rate of attrition across the different phases of the process, which cost the industry...
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Techniques for Develo** Reliable Machine Learning Classifiers Applied to Understanding and Predicting Protein:Protein Interaction Hot Spots
With machine learning now transforming the sciences, successful prediction of biological structure or activity is mainly limited by the extent and...
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Cellular Blood Flow Modeling with HemoCell
Many of the intriguing properties of blood originate from its cellular nature. Bulk effects, such as viscosity, depend on the local shear rates and...
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Alchemical Free Energy Workflows for the Computation of Protein-Ligand Binding Affinities
Alchemical free energy methods can be used for the efficient computation of relative binding free energies during preclinical drug discovery stages....
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HPC Framework for Performing in Silico Trials Using a 3D Virtual Human Cardiac Population as Means to Assess Drug-Induced Arrhythmic Risk
Following the 3 R’s principles of animal research—replacement, reduction, and refinement—a high-performance computational framework was produced to...
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High-Throughput Structure-Based Drug Design (HT-SBDD) Using Drug Docking, Fragment Molecular Orbital Calculations, and Molecular Dynamic Techniques
Structure-based drug design (SBDD) is rapidly evolving to be a fundamental tool for faster and more cost-effective methods of lead drug discovery....
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A Liquid Chromatography-Tandem Mass Spectrometry Assay for Quantification of Ethyl Glucuronide and Ethyl Sulfate in Urine
Ethyl glucuronide and ethyl sulfate emerged as the biomarkers of choice for detection of ethanol use as the required sample is urine, enabling easy...
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Quantitative LC-MS/MS Analysis of Opiates and Opioids in Human Urine
We hereby present a direct, clinical LC-MS/MS assay for the simultaneous analysis of opiates and opioids in human urine. The assay is used as...
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Liquid Chromatography-Tandem Mass Spectrometry Method for the Quantification of Plasma Busulfan
Busulfan is an alkylating agent and functions as a myeloablative and anti-leukemic chemotherapy drug. It is widely used with cyclophosphamide for...
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Triazole Antifungal Quantification for Therapeutic Drug Monitoring in Serum by Liquid Chromatography-Tandem Mass Spectrometry (LC-MS/MS): Posaconazole, Voriconazole, Itraconazole, and Hydroxyitraconazole
Antifungal therapy with triazole drugs including posaconazole, voriconazole, itraconazole, and its active metabolite hydroxyitraconazole is routinely...
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Liquid Chromatography-Tandem Mass Spectrometry-Based Therapeutic Monitoring of Plasma Atovaquone Concentrations in Pediatric Patients
Atovaquone is an FDA-approved antiparasitic and antifungal therapeutic that is currently used as a prophylactic agent to prevent Pneumocystis carinii...
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Caenorhabditis elegans as an In Vivo Model Organism to Elucidate Teratogenic Effects
Exogenous teratogens contribute to approximately 10% of the human abnormality with exposure occurrence during the prenatal and fetal period. However,...
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Angiogenesis Assay for Live and Fixed Zebrafish Embryos/Larvae
Angiogenesis is the process of new blood vessel formation from preexisting vasculature. It is an integral component in normal embryonic development...
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A Stereological Approach to Quantify Immunohistochemical Staining in Zebrafish Larvae
Immunohistochemistry (IHC) is a powerful research tool to localize specific antigens in whole-mount or tissue sections of embryos with labeled...
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Detection of Pre-Existing Antibodies to Polyethylene Glycol and PEGylated Liposomes in Human Serum
Polyethylene glycol, or PEG, is common in consumer products, over-the-counter medications, food, and pharmaceutical products. Concerns about PEG...
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Accelerating the Discovery and Design of Antimicrobial Peptides with Artificial Intelligence
Peptides modulate many processes of human physiology targeting ion channels, protein receptors, or enzymes. They represent valuable starting points...
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Natural Language Processing for Drug Discovery Knowledge Graphs: Promises and Pitfalls
Building and analyzing knowledge graphs (KGs) to aid drug discovery is a topical area of research. A salient feature of KGs is their ability to...
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A Blood Flow Modeling Framework for Stroke Treatments
Circulatory models can significantly help develop new ways to alleviate the burden of stroke on society. However, it is not always easy to know what...
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High-Throughput Quantitative LC-MS/MS Analysis of Benzodiazepines in Human Urine
We hereby present a fast, high-throughput, and clinical LC-MS/MS assay for the simultaneous analysis of benzodiazepines in human urine. The assay is...