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Related Concept Videos

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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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Preclinical development consists of a series of tests that ensure the safety and efficacy of a new therapeutic compound before it is tested in humans. There are four main phases to this process. First, safety pharmacology tests are conducted to ensure the drug does not produce any acutely harmful effects. These tests examine parameters such as bronchoconstriction, cardiac dysrhythmias, blood pressure changes, and ataxia. Next, preliminary toxicological testing is performed to determine the...
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Drugs target macromolecules to modify ongoing cellular processes. Primary drug targets include receptors, ion channels, transporters, and enzymes.
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Exploring DrugCentral: from molecular structures to clinical effects.

Liliana Halip1, Sorin Avram1, Ramona Curpan1

  • 1Department of Computational Chemistry, "Coriolan Dragulescu" Institute of Chemistry, Timisoara, Romania.

Journal of Computer-Aided Molecular Design
|September 14, 2023
PubMed
Summary

DrugCentral is a comprehensive online drug database supporting drug discovery and repurposing. It offers extensive data on drugs, targets, and clinical information, with a novel classification scheme for drug repurposing candidates.

Keywords:
BioactivityDatabasesDrug repurposingDrug targetsDrugsPharmacology

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Area of Science:

  • Pharmacology and Cheminformatics
  • Drug Discovery and Development
  • Computational Biology

Background:

  • DrugCentral is an open-access online repository providing extensive drug information.
  • It integrates structural, physicochemical, and pharmacological data for over 4950 drugs.
  • The platform includes bioactivity data, mechanism-of-action targets, and clinical information.

Purpose of the Study:

  • To present DrugCentral as a versatile resource for drug discovery, development, and repositioning.
  • To demonstrate a use-case for drug repurposing using DrugCentral's experimentally determined data.
  • To introduce a drug repurposing classification scheme considering intellectual property and market factors.

Main Methods:

  • Data aggregation from multiple digital sources with manual curation.
  • Analysis of bioactivity data for human mechanism-of-action targets to establish activity thresholds.
  • Development of a drug repurposing classification scheme incorporating intellectual property and market accessibility.

Main Results:

  • DrugCentral contains data on >4950 drugs, ~20,000 bioactivity points, 724 MoA targets, >14,300 uses, 27,000 contraindications, and ~340,000 adverse events.
  • A general activity threshold (t = 6, or 1 µM) was suggested for repurposing 87% of drugs against novel targets.
  • A refined threshold (t = 3 - logS) based on water solubility was proposed for logS < -3.

Conclusions:

  • DrugCentral serves as a comprehensive pharmaceutical reference, facilitating drug discovery and repositioning.
  • The established activity thresholds and refined empirical formula aid in prioritizing drug repurposing candidates.
  • The integrated classification scheme enhances the efficiency of drug repurposing programs by considering commercial viability.