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Related Concept Videos

Drug Discovery: Overview01:26

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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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During the development of a new pharmaceutical, the manufacturer initially assigns a code name to the drug. Once approved, the drug receives a United States Adopted Name (USAN)—a generic, nonproprietary designation. Upon being listed in the United States Pharmacopeia, this nonproprietary name becomes the drug's official name. Additionally, the manufacturer assigns a proprietary name or trademark, which serves as the brand name under which the drug is marketed. It is worth noting that...
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The receptor occupancy theory connects a drug's response to the number of occupied receptors. With higher drug concentrations, more receptors are occupied, leading to increased responses. The formation of drug-receptor complexes involves association and dissociation rates, which reach equilibrium when the forward and backward reactions are equal. The equilibrium association constant (Ka) and its inverse, the equilibrium dissociation constant (Kd), indicate drug affinity. Higher Ka and lower...
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Drug-receptor interaction describes the binding of receptors by drugs, but not all drug-receptor interactions result in activation and tissue response. For instance, the binding of agonists activates the receptor to generate a cellular reaction, while antagonists bind to receptors without causing their activation.
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Pharmaceutical substances known as xenobiotics are predominantly lipophilic and nonionized. This enables them to permeate lipid bilayers, such as cell membranes, and interact with intracellular target receptors. Lipophilic drugs have an advantage in crossing biological barriers and reaching their intended sites of action. However, lipophilic drugs often have a restricted capacity for renal expulsion or elimination from the body. When these drugs enter the kidneys and undergo glomerular...
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Synergism is a useful mechanism where combining two or more drugs is more effective than each constituent used alone. Such combinations are also called supra-additive interactions. The drugs collectively enhance the final therapeutic effect by acting on different targets. Another advantage is that the low dose of each constituent drug is sufficient to achieve the desired effect. This helps reduce the duration of therapy and lower the adverse effects of these drugs.
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CompoundDB4j: Integrated Drug Resource of Heterogeneous Chemical Databases.

Vidhya Murali1, Cassandra Königs2, Sarvani Deekshitula3

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Summary

This study integrates DrugBank and ChEMBL drug databases using Neo4j for enhanced drug discovery analysis. The knowledge graph enables identification of novel drug target interactions (DTI) and other relationships.

Keywords:
ChEMBLCheminformaticsDataintegrationDrugBankNeo4j

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Area of Science:

  • Bioinformatics
  • Computational Chemistry
  • Drug Discovery

Background:

  • Drug discovery research requires integrating data from diverse sources.
  • Existing drug databases like DrugBank and ChEMBL contain valuable but disparate information.
  • A unified approach is needed to facilitate comprehensive analysis and relationship discovery.

Purpose of the Study:

  • To develop an integrated data visualization and analysis tool for drug discovery.
  • To create a Neo4j repository merging DrugBank and ChEMBL databases.
  • To enable the identification of novel relationships between drugs and other features.

Main Methods:

  • Integration of DrugBank and ChEMBL drug databases.
  • Utilizing Neo4j for knowledge graph serialization and data harmonization.
  • Mapping drugs between the two databases to establish common identifiers.

Main Results:

  • A unified Neo4j repository linking DrugBank and ChEMBL data.
  • Successful identification of relationships previously spread across separate resources.
  • Facilitation of new discoveries, including Drug Target Interactions (DTI).

Conclusions:

  • The integrated Neo4j resource provides a powerful tool for drug discovery research.
  • Harmonization of disparate drug data enables identification of complex relationships.
  • The freely available resource supports advanced computational drug analysis.