ArticlePloS one2013
Electrostatic similarities between protein and small molecule ligands facilitate the design of protein-protein interaction inhibitors.
Article in PloS one, 2013. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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Who cites it
9 citing papers in PubMed, 23 citations in OpenAlex.
- Comparative molecular dynamics study of the receptor-binding domains in SARS-CoV-2 and SARS-CoV and the effects of mutations on the binding affinity.Journal of biomolecular structure & dynamics · 2022Article
- Chemoinformatics and structural bioinformatics in OCaml.Journal of cheminformatics · 2019Article
- SmoPSI: Analysis and Prediction of Small Molecule Binding Sites Based on Protein Sequence Information.Computational and mathematical methods in medicine · 2019Article
- Advances in the Development of Shape Similarity Methods and Their Application in Drug Discovery.Frontiers in chemistry · 2018Review
- In silico structure-based approaches to discover protein-protein interaction-targeting drugs.Methods (San Diego, Calif.) · 2017Review
- CSAR 2014: A Benchmark Exercise Using Unpublished Data from Pharma.Journal of chemical information and modeling · 2016Article
- Article
- Combining in silico and in cerebro approaches for virtual screening and pose prediction in SAMPL4.Journal of computer-aided molecular design · 2014Article
- A rotation-translation invariant molecular descriptor of partial charges and its use in ligand-based virtual screening.Journal of cheminformatics · 2014Article
Corrections and comments
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Authors and funding
3 authors at 1 institution in 1 country.
Funding
No grant is acknowledged in the PubMed record.
Abstract
One of the underlying principles in drug discovery is that a biologically active compound is complimentary in shape and molecular recognition features to its receptor. This principle infers that molecules binding to the same receptor may share some common features. Here, we have investigated whether the electrostatic similarity can be used for the discovery of small molecule protein-protein interaction inhibitors (SMPPIIs). We have developed a method that can be used to evaluate the similarity of electrostatic potentials between small molecules and known protein ligands. This method was implemented in a software called EleKit. Analyses of all available (at the time of research) SMPPII structures indicate that SMPPIIs bear some similarities of electrostatic potential with the ligand proteins of the same receptor. This is especially true for the more polar SMPPIIs. Retrospective analysis of several successful SMPPIIs has shown the applicability of EleKit in the design of new SMPPIIs.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.