2014
DOI: 10.1093/nar/gku816
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Computational identification of RNA functional determinants by three-dimensional quantitative structure–activity relationships

Abstract: Anti-infection drugs target vital functions of infectious agents, including their ribosome and other essential non-coding RNAs. One of the reasons infectious agents become resistant to drugs is due to mutations that eliminate drug-binding affinity while maintaining vital elements. Identifying these elements is based on the determination of viable and lethal mutants and associated structures. However, determining the structure of enough mutants at high resolution is not always possible. Here, we introduce a new… Show more

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Cited by 4 publications
(3 citation statements)
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“…This technology has changed the scenario of rational design in the anticancer drug discovery process. Various web‐based programs for QSAR [JRC QSAR Model Database, DemQSAR, OCHEM (Online Chemical Modeling Environment), and MC‐3DQSAR] are available for the generation of potential leads . For hit identification to lead optimization, structure and ligand‐based virtual screening, other web‐accessible servers and software (commercial/free versions; Supporting Information S2, Tables 1–3) are available.…”
Section: In Silico Approaches For Exploiting Anticancer Leads From Sasmentioning
confidence: 99%
See 1 more Smart Citation
“…This technology has changed the scenario of rational design in the anticancer drug discovery process. Various web‐based programs for QSAR [JRC QSAR Model Database, DemQSAR, OCHEM (Online Chemical Modeling Environment), and MC‐3DQSAR] are available for the generation of potential leads . For hit identification to lead optimization, structure and ligand‐based virtual screening, other web‐accessible servers and software (commercial/free versions; Supporting Information S2, Tables 1–3) are available.…”
Section: In Silico Approaches For Exploiting Anticancer Leads From Sasmentioning
confidence: 99%
“…Various web-based programs for QSAR [JRC QSAR Model Database, DemQSAR, OCHEM (Online Chemical Modeling Environment), and MC-3DQSAR] are available for the generation of potential leads. [153][154][155][156] For hit identification to lead optimization, structure and ligand-based virtual screening, other webaccessible servers and software (commercial/free versions; Supporting Information S2, Tables 1-3) are available. These computational methodologies provide a powerful toolbox for target identification, hit and lead generation and lead optimization.…”
Section: Toxicity Of Sasmentioning
confidence: 99%
“…A number of computational methods have been developed to identify potential cis‐acting motifs from RNA datasets, such as MEME, HOMER and SeAMotE . Moreover, numerous prediction software have emerged that computationally evaluate RNA secondary structure features . These analyses hold the potential to be further compared to experimental approaches to uncover zipcode elements otherwise glossed over by sequence‐focused methods alone.…”
Section: Mechanisms Of Rna Localizationmentioning
confidence: 99%