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Related Concept Videos

Genetic Screens02:46

Genetic Screens

Genetic screens are tools used to identify genes and mutations responsible for phenotypes of interest. Genetic screens help identify individuals or a group of people at risk of developing  genetic diseases and help them with early intervention, targeted therapy, and reproductive options.
Forward genetic screens
Forward or “classical” genetic screens involve creating random mutations in an organism’s DNA using radiation, mutagens, or insertion of additional bases, which result in visible changes...
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Metal ions can be separated from one another by complexation with organic ligands–the chelating agent– to form uncharged chelates. Here, the chelating agent must contain hydrophobic groups and behave as a weak acid, losing a proton to bind with the metal. Since most organic ligands used in this process are insoluble or undergo oxidation in the aqueous phase, the chelating agent is initially added to the organic phase and extracted into the aqueous phase. The metal-ligand complex is formed in...
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Precipitation and coprecipitation methods can be used to separate a mixture of ions in a solution. In qualitative inorganic analysis, ions that form sparingly soluble precipitates with the same reagent are separated based on the differences in solubility products. For example, consider the separation of Cu(II) and Fe(II) ions by precipitation as insoluble sulfides. First, copper(II) sulfide is precipitated by the addition of acidic H2S, where the dissociation of H2S is suppressed. Adding H2S...
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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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Updated: May 15, 2026

Achieving Efficient Fragment Screening at XChem Facility at Diamond Light Source
08:35

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Published on: May 29, 2021

Mining collections of compounds with Screening Assistant 2.

Vincent Le Guilloux1, Alban Arrault, Lionel Colliandre

  • 1Institut de Chimie Organique et Analytique (ICOA), Université d'Orléans, UMR CNRS 7311 B,P, 6759, rue de Chartres, 45067 Orléans Cedex 2, France. vchem@users.sourceforge.net.

Journal of Cheminformatics
|January 19, 2013
PubMed
Summary

Screening Assistant 2 (SA2) is open-source software for managing and analyzing chemical libraries. It aids drug discovery by enabling efficient compound selection and diverse library creation from large datasets.

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Last Updated: May 15, 2026

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Area of Science:

  • Chemoinformatics
  • Drug Discovery
  • Computational Chemistry

Background:

  • High-throughput screening (HTS) is crucial for drug discovery but faces challenges with vast chemical spaces.
  • Effective tools are needed to analyze and select compound libraries for screening.

Purpose of the Study:

  • To introduce Screening Assistant 2 (SA2), an open-source software for chemical library management and analysis.
  • To demonstrate SA2's utility in analyzing large compound databases and creating diverse screening libraries.

Main Methods:

  • SA2 utilizes a MySQL database for storing unique molecules.
  • It integrates various chemoinformatics tools: scaffold analysis, subset creation, similarity search, and filtering.
  • The software was used to analyze a 15-million-compound database from 73 providers.

Main Results:

  • SA2 successfully managed and analyzed a large chemical library, assessing scaffolds, frameworks, and undesired properties.
  • The software facilitated the creation of diverse compound subsets from existing libraries.
  • Analysis included identifying undesirable properties using HTS SMARTS filters.

Conclusions:

  • Screening Assistant 2 is a user-friendly, open-source tool for managing and analyzing compound collections.
  • Its modular design supports community contributions and future development.
  • SA2 aids in efficient drug discovery by enabling sophisticated library analysis and selection.