ArticleScientific reports2014
Characterizing the pocketome of Mycobacterium tuberculosis and application in rationalizing polypharmacological target selection.
Article in Scientific reports, 2014. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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Who cites it
14 citing papers in PubMed, 27 citations in OpenAlex.
- Exploring the Potential of Coumarin as a Potent Antitubercular Agent.Mini reviews in medicinal chemistry · 2026Review
- PPE50 variants as novel phylogeographic signatures of host-pathogen co-evolution in tuberculosis.Communications biology · 2025Article
- Towards a comprehensive view of the pocketome universe-biological implications and algorithmic challenges.PLoS computational biology · 2025Article
- Article
- Structure-Guided Computational Approaches to Unravel Druggable Proteomic Landscape ofFrontiers in molecular biosciences · 2021Review
- Multitargeting Compounds: A Promising Strategy to Overcome Multi-Drug Resistant Tuberculosis.Molecules (Basel, Switzerland) · 2020Review
- Two Component Regulatory Systems and Antibiotic Resistance in Gram-Negative Pathogens.International journal of molecular sciences · 2019Review
- eModel-BDB: a database of comparative structure models of drug-target interactions from the Binding Database.GigaScience · 2018Article
- Transcriptional Profile ofFrontiers in cellular and infection microbiology · 2018Article
- A genome-wide structure-based survey of nucleotide binding proteins in M. tuberculosis.Scientific reports · 2017Article
- Collaborative drug discovery for More Medicines for Tuberculosis (MM4TB).Drug discovery today · 2017Review
- Two-Component Signal Transduction Systems of Pathogenic Bacteria As Targets for Antimicrobial Therapy: An Overview.Frontiers in microbiology · 2017Review
- Docking-based virtual screening of known drugs against murE of Mycobacterium tuberculosis towards repurposing for TB.Bioinformation · 2016Article
- SInCRe-structural interactome computational resource for Mycobacterium tuberculosis.Database : the journal of biological databases and curation · 2015Article
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Authors and funding
2 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Polypharmacology is beginning to emerge as an important concept in the field of drug discovery. However, there are no established approaches to either select appropriate target sets or design polypharmacological drugs. Here, we propose a structural-proteomics approach that utilizes the structural information of the binding sites at a genome-scale obtained through in-house algorithms to characterize the pocketome, yielding a list of ligands that can participate in various biochemical events in the mycobacterial cell. The pocket-type space is seen to be much larger than the sequence or fold-space, suggesting that variations at the site-level contribute significantly to functional repertoire of the organism. All-pair comparisons of binding sites within Mycobacterium tuberculosis (Mtb), pocket-similarity network construction and clustering result in identification of binding-site sets, each containing a group of similar binding sites, theoretically having a potential to interact with a common set of compounds. A polypharmacology index is formulated to rank targets by incorporating a measure of druggability and similarity to other pockets within the proteome. This study presents a rational approach to identify targets with polypharmacological potential along with possible drugs for repurposing, while simultaneously, obtaining clues on lead compounds for use in new drug-discovery pipelines.
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