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Ligand Binding and Linkage

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Allosteric proteins have more than one ligand binding site; the binding of a ligand to any of these sites influences the binding of ligands to the other sites. When a protein is allosteric, its binding sites are called coupled or linked. In the case of enzymes, the site that binds to the substrate is known as the active site and the other site is known as the regulatory site. When a ligand binds to the regulatory site, this leads to conformational changes in the protein that can influence...

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Related Experiment Video

Updated: Aug 12, 2025

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Published on: April 13, 2022

Chemsearch: collaborative compound libraries with structure-aware browsing.

Stephen G Gaffney¹, Sarah Smaga², Alanna Schepartz^2,3

¹Department of Biostatistics, Yale University School of Public Health, New Haven, CT 06510 USA.

Bioinformatics Advances

|January 26, 2023

Summary

This summary is machine-generated.

Chemsearch is a free, open-source web application for managing chemical compound libraries. It facilitates searching and browsing compounds with desired structural properties, supporting collaborative research for distributed teams.

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Last Updated: Aug 12, 2025

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

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Published on: April 13, 2022

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Published on: September 6, 2019

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Published on: May 29, 2021

Area of Science:

Chemical informatics
Bioinformatics
Computational chemistry

Background:

Managing chemical compound libraries is crucial for research and development.
Existing tools may lack comprehensive features for data management and collaboration.
A need exists for accessible and user-friendly platforms for chemical data handling.

Purpose of the Study:

To introduce Chemsearch, a novel web application for chemical compound library management.
To provide a platform for efficient browsing, searching, and data retrieval of chemical compounds.
To enhance collaboration among distributed research teams through centralized data storage and access control.

Main Methods:

Chemsearch is developed as a cross-platform server application using the Flask web framework.
It features an intuitive interface for browsing and searching chemical compounds based on structural properties.
The application supports access control and centralized data storage, with integration capabilities for Google Workspace.

Main Results:

Chemsearch enables easy navigation to specific compounds, similar structures, and compounds with desired properties.
It offers robust data management functionalities for chemical compound libraries.
The application supports collaborative efforts by distributed teams through secure, centralized access.

Conclusions:

Chemsearch provides a valuable, free, and open-source solution for chemical compound library management.
Its design promotes efficient data retrieval and facilitates collaborative research.
The availability of source code and a Docker image ensures ease of deployment and accessibility for the scientific community.