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The Mu.Ta.Lig. Chemotheca: A Community-Populated Molecular Database for Multi-Target Ligands Identification and
Francesco Ortuso1, Donatella Bagetta1, Annalisa Maruca1
1Department of Health Sciences, Magna Græcia University of Catanzaro, Catanzaro, Italy.
Frontiers in Chemistry
|May 5, 2018
Summary
The Mu.Ta.Lig Chemotheca database enables researchers to share compound information, potentially uncovering new therapeutic uses and synergistic activities for drug candidates. This facilitates collaboration and drug discovery by connecting scientists worldwide.
Area of Science:
- Medicinal Chemistry
- Drug Discovery
- Computational Chemistry
Background:
- Many synthesized compounds in drug discovery have suboptimal pharmacological profiles and are discarded.
- Inactive or poorly active compounds may exhibit activity against different biological targets.
- Sharing information across research groups can reveal new therapeutic opportunities and compound synergies.
Purpose of the Study:
- To introduce the Mu.Ta.Lig (Multi-Target Ligand) Chemotheca database as a platform for facilitating information exchange among researchers.
- To enable the sharing of compound structures and activity data to foster novel therapeutic discoveries and identify synergistic drug activities.
- To provide a collaborative environment for medicinal chemists and drug discovery scientists globally.
Main Methods:
- Development of a web-based graphical user interface for compound uploading, searching, and data retrieval.
- Implementation of features for users to virtually upload compound structures and activity data.
- Integration of on-the-fly computation of physico-chemical, ADME properties, and PAINS evaluations for uploaded compounds.
- Provision of guest access for basic information retrieval and registered user access for full data interaction and uploading.
Main Results:
- The Mu.Ta.Lig Chemotheca database allows registered users to upload and search for compounds and their associated activity data.
- Physico-chemical and ADME properties, along with PAINS evaluations, are computed automatically for uploaded compounds.
- The platform facilitates direct communication between users for requesting compound samples and further data.
- Registered users gain full access to all data, including the ability to update information and connect with compound owners.
Conclusions:
- The Mu.Ta.Lig Chemotheca database serves as a valuable resource for drug discovery by promoting data sharing and collaboration.
- It offers a unique opportunity to repurpose compounds and identify novel synergistic activities through cross-target research.
- The platform enhances scientific collaboration by connecting researchers and providing access to a diverse chemical library and associated data.
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