20 Result(s)
within
English
Life Sciences
Bioinformatics
Biomedicine, general
**yi **a
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Knowledge Graphs and Their Applications in Drug Discovery
Knowledge graphs represent information in the form of entities and relationships between those entities. Such a representation has multiple potential applications in drug discovery, including democratizing acc...
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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 combine many heterogeneous data sources in a format that facilita...
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Molecular Dynamics and Other HPC Simulations for Drug Discovery
High performance computing (HPC) is taking an increasingly important place in drug discovery. It makes possible the simulation of complex biochemical systems with high precision in a short time, thanks to the ...
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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 generate a platform to perform human cardiac in-silico clinic...
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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 on the size of the vessels. While empirical descriptions of b...
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Teaching Medical Students to Use Supercomputers: A Personal Reflection
At the “Kick Off” meeting for CompBioMed (compbiomed.eu), which was first funded in October 2016, I had no idea that one single sentence (“I wish I could teach this to medical students”) would lead to a dedica...
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Efficient and Reliable Data Management for Biomedical Applications
This chapter discusses the challenges and requirements of modern Research Data Management (RDM), particularly for biomedical applications in the context of high-performance computing (HPC). The FAIR data princ...
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Introduction to High-Performance Computing
Since the first general-purpose computing machines came up in the middle of the twentieth century, computer science’s popularity has been growing steadily until our time. The first computers represented a sign...
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In Silico Clinical Trials: Is It Possible?
Modeling and simulation (M&S), including in silico (clinical) trials, helps accelerate drug research and development and reduce costs and have coined the term “model-informed drug development (MIDD).” Data-dri...
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Automated Virtual Screening
Computational methods in modern drug discovery have become ubiquitous, with methods that cover most of the discovery stages: from hit finding and lead identification to lead optimization. The overall aim of th...
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Edge, Fog, and Cloud Against Disease: The Potential of High-Performance Cloud Computing for Pharma Drug Discovery
The high-performance computing (HPC) platform for large-scale drug discovery simulation demands significant investment in speciality hardware, maintenance, resource management, and running costs. The rapid gro...
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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. In recent years, this has been facilitated further by the im...
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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. SBDD aims to offer a computational replacement to traditional ...
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Effect of Muscle Forces on Femur During Level Walking Using a Virtual Population of Older Women
Aging is associated with a greater risk of muscle and bone disorders such as sarcopenia and osteoporosis. These conditions substantially affect one’s mobility and quality of life. In the past, muscles and bone...
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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 hemodynamics conditions to impose on a numerical model or ho...
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Accelerating COVID-19 Drug Discovery with High-Performance Computing
The recent COVID-19 pandemic has served as a timely reminder that the existing drug discovery is a laborious, expensive, and slow process. Never has there been such global demand for a therapeutic treatment to...
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Introduction to Computational Biomedicine
The domain of computational biomedicine is a new and burgeoning one. Its areas of concern cover all scales of human biology, physiology, and pathology, commonly referred to as medicine, from the genomic to the...
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Computational Biomedicine (CompBioMed) Centre of Excellence: Selected Key Achievements
CompBioMed is a Centre of Excellence for High Performance Computing Applications, funded by the European Commission’s Horizon 2020 program, running from October 1, 2017, to April 1, 2024. CompBioMed develops c...
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Bayesian Optimization in Drug Discovery
Drug discovery deals with the search for initial hits and their optimization toward a targeted clinical profile. Throughout the discovery pipeline, the candidate profile will evolve, but the optimization will ...
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The Future of Drug Development with Quantum Computing
Novel medication development is a time-consuming and expensive multistage procedure. Recent technology developments have lowered timeframes, complexity, and cost dramatically. Current research projects are dri...
