A graph theoretical approach to cis/trans isomerism

Furtula, Boris; Lekishvili, Giorgi; Gutman, Iván

doi:10.2298/jsc140120010f

Cited by 2 publications

(1 citation statement)

References 5 publications

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“…In 2014, Gutman et al presented a simple graph-theory-based model, which allows the expression of the energy of geometrically non-equivalent forms of conjugated polyenes [79]. The procedure consists of a modification of the graph adjacency matrix and the inclusion of cis/trans constellation information in the form:…”

Section: New Trends In Qsar: Novel Topological Descriptorsmentioning

confidence: 99%

Latest advances in molecular topology applications for drug discovery

Zanni

Gálvez-Llompart

García-Domènech

et al. 2015

Expert Opinion on Drug Discovery

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Recent years have witnessed a remarkable rise in QSAR methods based on MT and its application to drug design. New methodologies have been introduced in the area such as QSAR multi-target, Markov networks or perturbation methods. Moreover, novel topological indices, such as Bourgas' descriptors and other new concepts as the derivative of a graph or cliques capable to distinguish between conformers, have also been introduced. New drugs have also been discovered, including anticonvulsants, anineoplastics, antimalarials or antiallergics, just to name a few. In the authors' opinion, MT and QSAR have moved from an attractive possibility to representing a foundation stone in the process of drug discovery.

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Section: New Trends In Qsar: Novel Topological Descriptorsmentioning

confidence: 99%

Latest advances in molecular topology applications for drug discovery

Zanni

Gálvez-Llompart

García-Domènech

et al. 2015

Expert Opinion on Drug Discovery

View full text Add to dashboard Cite

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The application of molecular topology for ulcerative colitis drug discovery

Bellera

Ianni

Talevi

2017

Expert Opinion on Drug Discovery

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Although the therapeutic arsenal against ulcerative colitis has greatly expanded (including the revolutionary advent of biologics), there remain patients who are refractory to current medications while the safety of the available therapeutics could also be improved. Molecular topology provides a theoretic framework for the discovery of new therapeutic agents in a very efficient manner, and its applications in the field of ulcerative colitis have slowly begun to flourish. Areas covered: After discussing the basics of molecular topology, the authors review QSAR models focusing on validated targets for the treatment of ulcerative colitis, entirely or partially based on topological descriptors. Expert opinion: The application of molecular topology to ulcerative colitis drug discovery is still very limited, and many of the existing reports seem to be strictly theoretic, with no experimental validation or practical applications. Interestingly, mechanism-independent models based on phenotypic responses have recently been reported. Such models are in agreement with the recent interest raised by network pharmacology as a potential solution for complex disorders. These and other similar studies applying molecular topology suggest that some therapeutic categories may present a 'topological pattern' that goes beyond a specific mechanism of action.

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A graph theoretical approach to cis/trans isomerism

Cited by 2 publications

References 5 publications

Latest advances in molecular topology applications for drug discovery

Latest advances in molecular topology applications for drug discovery

The application of molecular topology for ulcerative colitis drug discovery

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