Related Experiment Video
Updated: Apr 25, 2026

10:29
Quantitative Structure-Activity Relationship, Activity Prediction, and Molecular Dynamics of Non-nucleotide Reverse Transcriptase Inhibitors
Published on: May 9, 2025
2.0K
PubChem applications in drug discovery: a bibliometric analysis
Tiejun Cheng1, Yongmei Pan1, Ming Hao1
1National Center for Biotechnology Information, National Library of Medicine, National Institutes of Health, 8600 Rockville Pike, Bethesda, MD 20894, USA.
Drug Discovery Today
|August 30, 2014
Summary
This bibliometric analysis reveals PubChem
Area of Science:
- * Cheminformatics and Chemical Biology
- * Medicinal Chemistry and Drug Discovery
- * Bioinformatics and Computational Biology
Background:
- * PubChem is a vast public repository of chemical structures and bioactivity data.
- * Its online services are utilized globally across diverse scientific disciplines.
- * The resource supports critical aspects of modern drug discovery and development.
Purpose of the Study:
- * To conduct a bibliometric analysis of PubChem applications.
- * To review 1132 research articles to understand PubChem's impact.
- * To highlight PubChem's role in advancing chemical biology, medicinal chemistry, and informatics.
Main Methods:
- * Bibliometric analysis of 1132 research articles.
- * Review of publications citing PubChem applications.
- * Synthesis of findings on PubChem's utility and impact.
Main Results:
- * PubChem is extensively used in chemical biology, medicinal chemistry, and informatics.
- * It significantly aids drug discovery processes like lead identification, optimization, and target profiling.
- * PubChem is instrumental in developing secondary databases, informatics tools, and web services.
Conclusions:
- * PubChem is a vital, globally utilized resource for chemical and biological data.
- * Its public availability fosters drug innovation, repurposing, and understanding disease mechanisms.
- * The platform offers significant opportunities for pharmacological and genetic research.
Related Concept Videos
Drug Discovery: Overview
10.3K
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...
10.3K
Ligand Binding Sites
11.8K
Proteins are dynamic macromolecules that carry out a wide variety of essential processes; however, the activities of most proteins depend on their interactions with other molecules or ions, known as ligands.
Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...
Protein-ligand interactions are quite specific; even though numerous potential ligands surround a cellular protein at any given time, only a particular ligand can bind to that protein. Moreover, a ligand binds only to a dedicated area on the surface of the protein, known as the...
11.8K
The Equilibrium Binding Constant and Binding Strength
10.6K
The equilibrium binding constant (Kb) quantifies the strength of a protein-ligand interaction. Kb can be calculated as follows when the reaction is at equilibrium:
10.6K
Structure-Activity Relationships and Drug Design
1.9K
Drug design is a dynamic field that involves discovering and developing new medications based on specific biological targets. This process heavily relies on structure-activity relationships (SAR) and quantitative structure-activity relationships (QSAR) to guide the design and optimization of efficient drugs.
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence...
SAR studies the intricate relationship between a drug's chemical structure and biological activity. It focuses on understanding how modifications to a drug's structure can influence...
1.9K
Protein-protein Interfaces
12.5K
Many proteins form complexes to carry out their functions, making protein-protein interactions (PPIs) essential for an organism's survival. Most PPIs are stabilized by numerous weak noncovalent chemical forces. The physical shape of the interfaces determines the way two proteins interact. Many globular proteins have closely-matching shapes on their surfaces, which form a large number of weak bonds. Additionally, many PPIs occur between two helices or between a surface cleft and a...
12.5K
Protein Networks
3.7K
An organism can have thousands of different proteins, and these proteins must cooperate to ensure the health of an organism. Proteins bind to other proteins and form complexes to carry out their functions. Many proteins interact with multiple other proteins creating a complex network of protein interactions.
These interactions can be represented through maps depicting protein-protein interaction networks, represented as nodes and edges. Nodes are circles that are representative of a protein,...
These interactions can be represented through maps depicting protein-protein interaction networks, represented as nodes and edges. Nodes are circles that are representative of a protein,...
3.7K

