NDLI: M01 tool: an automated, comprehensive computational tool for generating small molecule-peptide hybrids and docking them into curated protein structures

Content Provider	Springer Nature : BioMed Central
Author	Sheikholeslami, Mahsa Nazari, Mohammad Hasan Fassihi, Afshin
Abstract	Background The field of computational drug design is undergoing rapid advancements, highlighting the need for innovative methods to enhance the efficiency and accuracy of calculating ligand-receptor interactions. In this context, we introduce the M01 tool, a comprehensive computational package designed to facilitate the generation and docking of small molecule-peptide hybrids. M01 integrates several established tools, such as RDKit and EasyDock, into a user-friendly platform that automates the workflow from hybrid generation to docking simulations. This tool is particularly beneficial for researchers with limited chemistry expertise, helping them leverage advanced computational techniques. Results The M01 tool features an intuitive interface for visualizing molecules and selecting connection points in generating new ligands. It also offers automated receptor preparation using UniProt or PDB IDs and generates default docking configuration files. Furthermore, it includes ligand preparation and docking capabilities through EasyDock and calculates molecular descriptors relevant to drug-likeness properties. Validation studies with peptide-alkoxyamine hybrids demonstrated the tool’s effectiveness, generating over 14,000 unique hybrid molecules and showcasing its versatility in drug design applications. Conclusions The M01 tool represents a significant advancement in computational drug design, streamlining the process of creating hybrid molecules and conducting docking studies. Its ability to automate complex workflows and provide essential molecular insights can empower researchers and enhance the development of novel therapeutics, ultimately contributing to more efficient drug discovery efforts.
Related Links	https://bmcbioinformatics.biomedcentral.com/counter/pdf/10.1186/s12859-025-06120-5.pdf
Ending Page	16
Page Count	16
Starting Page	1
File Format	HTM / HTML
ISSN	14712105
DOI	10.1186/s12859-025-06120-5
Journal	BMC Bioinformatics
Issue Number	1
Volume Number	26
Language	English
Publisher	BioMed Central
Publisher Date	2025-04-14
Access Restriction	Open
Subject Keyword	Bioinformatics Microarrays Computational Biology Computer Appl. in Life Sciences Algorithms Computational drug design Hybrid molecules Docking simulations Ligand-receptor interactions ADMET properties Peptide–drug conjugates Computational Biology/Bioinformatics
Content Type	Text
Resource Type	Article
Subject	Molecular Biology Biochemistry Computer Science Applications Applied Mathematics Structural Biology
Journal Impact Factor	2.9/2023
5-Year Journal Impact Factor	3.6/2023

Sl.	Authority	Responsibilities	Communication Details
1	Ministry of Education (GoI), Department of Higher Education	Sanctioning Authority	https://www.education.gov.in/ict-initiatives
2	Indian Institute of Technology Kharagpur	Host Institute of the Project: The host institute of the project is responsible for providing infrastructure support and hosting the project	https://www.iitkgp.ac.in
3	National Digital Library of India Office, Indian Institute of Technology Kharagpur	The administrative and infrastructural headquarters of the project	Dr. B. Sutradhar bsutra@ndl.gov.in
4	Project PI / Joint PI	Principal Investigator and Joint Principal Investigators of the project	Dr. B. Sutradhar bsutra@ndl.gov.in Prof. Saswat Chakrabarti will be added soon
5	Website/Portal (Helpdesk)	Queries regarding NDLI and its services	support@ndl.gov.in
6	Contents and Copyright Issues	Queries related to content curation and copyright issues	content@ndl.gov.in
7	National Digital Library of India Club (NDLI Club)	Queries related to NDLI Club formation, support, user awareness program, seminar/symposium, collaboration, social media, promotion, and outreach	clubsupport@ndl.gov.in
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9	IDR Setup or Support	Queries related to establishment and support of Institutional Digital Repository (IDR) and IDR workshops	idr@ndl.gov.in

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