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Related Concept Videos

Drug Discovery: Overview01:26

Drug Discovery: Overview

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Drug discovery is a multifaceted process involving extensive screening, testing, and optimization of lead compounds to identify potential new drugs for therapeutic use. It combines several approaches, including screening large numbers of natural products, chemical modification of known active molecules, identification of new drug targets, and rational design based on biological mechanisms and drug-receptor structure. These approaches are carried out in both academic research laboratories and...
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Drug Distribution: Volume of Distribution01:25

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The volume of distribution refers to the theoretical volume necessary to contain the entire amount of an administered drug at the same concentration observed in the blood plasma. The body's intracellular fluid compartment, which makes up two-thirds of the total body water, is contrasted with the extracellular fluid compartment—comprising plasma and interstitial fluid—that accounts for one-third. The volume of distribution can vary depending on the characteristics of the drug.
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Drug Distribution: Overview01:11

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Drug distribution within the body is a dynamic process involving the movement of a drug in two directions across various compartments: from the bloodstream into tissues (tissue uptake) and from tissues back into the bloodstream (tissue release or redistribution). This process is passive and primarily driven by two variables: the concentration gradient between the bloodstream and the extravascular tissues and the drug's ability to cross the cell membrane.
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Drug Distribution: Tissue Binding01:21

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Upon entering the systemic circulation, drugs can distribute into the interstitial and intracellular fluid of various tissue cells. This distribution is facilitated by the binding of drugs to different cellular components within tissues, which may lead to drug accumulation in specific areas. Drugs bound to tissue components serve as reservoirs that release free drugs back into the system, prolonging the drug's overall action. However, this accumulation can also result in local toxicity.
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Advancements in molecular biology have revolutionized the identification and characterization of bacteria, with multiple methods leveraging DNA sequencing for enhanced precision. As sequencing technologies improve and costs decline, these approaches are increasingly used in clinical, environmental, and evolutionary studies.Multilocus Sequence Typing (MLST) examines several housekeeping genes, essential chromosomal genes encoding cellular functions, to distinguish strains. Approximately...
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Factors Affecting Renal Clearance: Drug Distribution and Drug Interactions01:09

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Renal clearance plays a pivotal role in drug elimination from the body and can be influenced by drug distribution and interactions. Understanding these factors is crucial in pharmacology as they impact the effectiveness and duration of drug therapy.
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Advances in distributed computing with modern drug discovery.

Antonio Jesús Banegas-Luna1, Baldomero Imbernón1, Antonio Llanes Castro1

  • 1a Bioinformatics and High Performance Computing Research Group (BIO-HPC) , Universidad Católica de Murcia (UCAM) , Murcia , Spain.

Expert Opinion on Drug Discovery
|November 29, 2018
PubMed
Summary
This summary is machine-generated.

Computational chemistry accelerates drug discovery using high-performance computing (HPC). Remote-distributed computing platforms offer cost-effective access to HPC, speeding up complex simulations for new medicines.

Keywords:
Cloud computingcomputational chemistrydistributed computingdrug discoverygrid computinghigh-performance computingvirtual screening

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Area of Science:

  • Computational chemistry
  • Drug discovery
  • High-performance computing (HPC)

Background:

  • Local HPC infrastructure is costly and time-consuming.
  • Research groups are shifting to remote-distributed computing.
  • HPC is crucial for complex algorithms and large datasets in drug discovery.

Purpose of the Study:

  • Focus on distributed technologies for HPC access in computational drug discovery (CDD).
  • Explore solutions and infrastructures for running complex simulations.
  • Highlight the benefits of remote computing over in-house solutions.

Main Methods:

  • Utilizing distributed computing platforms.
  • Leveraging web-based solutions for accessibility.
  • Exploring graphics processing unit (GPU) computing for parallel processing.

Main Results:

  • Distributed computing offers cost and sustainability advantages.
  • Virtualization reduces set-up costs for computing infrastructures.
  • Web-based solutions improve accessibility to distributed resources.

Conclusions:

  • Computational tools decrease drug time-to-market.
  • HPC is vital for drug specificity and reducing side-effects.
  • Distributed computing, especially with GPUs, is increasingly important for CDD.