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Related Concept Videos

Drug Discovery: Overview01:26

Drug Discovery: Overview

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...
Structure-Activity Relationships and Drug Design01:28

Structure-Activity Relationships and Drug Design

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 its...

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Updated: May 31, 2026

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods
05:34

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods

Published on: June 6, 2025

Software and resources for computational medicinal chemistry.

Chenzhong Liao1, Markus Sitzmann, Angelo Pugliese

  • 1Chemical Biology Laboratory, Center for Cancer Research, National Cancer Institute, National Institutes of Health, DHHS, Frederick, MD 21702, USA. czliao@helix.nih.gov

Future Medicinal Chemistry
|June 29, 2011
PubMed
Summary
This summary is machine-generated.

Computer-aided drug design accelerates drug discovery. This review highlights essential software and resources for structure-based and ligand-based approaches, chemical databases, and chemoinformatics tools.

Related Experiment Videos

Last Updated: May 31, 2026

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods
05:34

Applying Cheminformatics to Develop a Structure Searchable Database of Analytical Methods

Published on: June 6, 2025

Area of Science:

  • Medicinal Chemistry
  • Computational Chemistry
  • Drug Discovery

Background:

  • Computer-aided drug design (CADD) is crucial in modern pharmaceutical research.
  • CADD tools are indispensable for identifying and refining potential drug candidates.
  • Computational medicinal chemists utilize various software and resources within CADD.

Purpose of the Study:

  • To review available software and resources for computer-aided drug design.
  • To emphasize key CADD methodologies like structure-based and ligand-based drug design.
  • To cover essential chemical databases and chemoinformatics tools relevant to drug discovery.

Main Methods:

  • Literature review of CADD software and resources.
  • Categorization of tools based on drug design approaches (structure-based, ligand-based).
  • Inclusion of chemical databases and chemoinformatics utilities.

Main Results:

  • Identification of diverse software and resources supporting CADD.
  • Detailed overview of structure-based drug design (SBDD) tools.
  • Comprehensive summary of ligand-based drug design (LBDD) resources.
  • Discussion of chemical databases and chemoinformatics platforms.

Conclusions:

  • The reviewed resources significantly aid in discovering and optimizing biologically active compounds.
  • Effective utilization of CADD tools enhances the efficiency of drug development pipelines.
  • This review serves as a guide for computational chemists seeking relevant CADD resources.