Bond-based linear indices in QSAR: computational discovery of novel anti-trichomonal compounds. (Q33335184)

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7 January 2020

title

Bond-based linear indices in QSAR: computational discovery of novel anti-trichomonal compounds (English)

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7 January 2020

1

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Alfredo Meneses-Marcel

2

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Jose Antonio Escario Garcia-Trevijano

7 January 2020

7

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7 January 2020

Vicente J. Arán

14

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7 January 2020

author name string

Oscar M Rivera-Borroto

3

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7 January 2020

Ramón García-Domenech

4

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Jesus Vicente De Julián-Ortiz

5

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7 January 2020

Alina Montero

6

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7 January 2020

Alicia Gómez Barrio

8

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David Montero Pereira

9

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Juan José Nogal

10

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Ricardo Grau

11

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Francisco Torrens

12

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Christian Vogel

13

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publication date

16 May 2008

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Journal of Computer - Aided Molecular Design

7 January 2020

published in

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volume

22

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issue

8

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7 January 2020

page(s)

523-540

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Recent advances on the role of topological indices in drug discovery research.

7 January 2020

cites work

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Crossref

https://api.crossref.org/works/10.1007%2FS10822-008-9171-1

In silico studies toward the discovery of new anti-HIV nucleoside compounds with the use of TOPS-MODE and 2D/3D connectivity indices. 1. Pyrimidyl derivatives.

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Tomocomd-Cardd, a novel approach for computer-aided ? rational? drug design: I. Theoretical and experimental assessment of a promising method for computational screening and in silico design of new anthelmintic compounds

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Synthesis and antiprotozoan properties of new 3,5-disubstituted-tetrahydro-2H-1,3,5-thiadiazine-2-thione derivatives

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Discrimination and molecular design of new theoretical hypolipaemic agents using the molecular connectivity functions

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Atom, atom-type, and total nonstochastic and stochastic quadratic fingerprints: a promising approach for modeling of antibacterial activity

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12 December 2020

Atom, atom-type, and total linear indices of the "molecular pseudograph's atom adjacency matrix": application to QSPR/QSAR studies of organic compounds

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12 December 2020

Total and local (atom and atom type) molecular quadratic indices: significance interpretation, comparison to other molecular descriptors, and QSPR/QSAR applications

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12 December 2020

Consider diagnosis and treatment of trichomoniasis in men.

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12 December 2020

Atomic physicochemical parameters for three-dimensional-structure-directed quantitative structure-activity relationships. 2. Modeling dispersive and hydrophobic interactions

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12 December 2020

Atom, atom-type and total molecular linear indices as a promising approach for bioorganic and medicinal chemistry: theoretical and experimental assessment of a novel method for virtual screening and rational design of new lead anthelmintic

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12 December 2020

Difficult-to-treat trichomoniasis: results with paromomycin cream.

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A novel approach for the virtual screening and rational design of anticancer compounds.

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Treatment failure in Trichomonas vaginalis vaginitis

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12 December 2020

Topological approach to drug design

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12 December 2020

Pyridazine N-oxides. III. Synthesis and "in vitro" antimicrobial properties of N-oxide derivatives based on tricyclic indeno[2,1-c]pyridazine and benzo[f]cinnoline systems

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Paromomycin for nitroimidazole-resistant trichomonosis

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12 December 2020

Protein linear indices of the 'macromolecular pseudograph alpha-carbon atom adjacency matrix' in bioinformatics. Part 1: prediction of protein stability effects of a complete set of alanine substitutions in Arc repressor

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12 December 2020

Successful treatment of four patients with recalcitrant vaginal trichomoniasis with a combination of zinc sulfate douche and metronidazole therapy

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12 December 2020

Assessing the accuracy of prediction algorithms for classification: an overview

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12 December 2020

Linear indices of the "molecular pseudograph's atom adjacency matrix": definition, significance-interpretation, and application to QSAR analysis of flavone derivatives as HIV-1 integrase inhibitors

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12 December 2020

Designing sedative/hypnotic compounds from a novel substructural graph-theoretical approach

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12 December 2020

1993 sexually transmitted diseases treatment guidelines. Centers for Disease Control and Prevention

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12 December 2020

Arsenical pessaries in the successful elimination of metronidazole-resistant Trichomonas vaginalis

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12 December 2020

Non-stochastic and stochastic linear indices of the 'molecular pseudograph's atom adjacency matrix': application to 'in silico' studies for the rational discovery of new antimalarial compounds

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12 December 2020

Clinical and microbiological aspects of Trichomonas vaginalis

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12 December 2020

A new topological descriptors based model for predicting intestinal epithelial transport of drugs in Caco-2 cell culture

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12 December 2020

Failure of mebendazole to cure trichomonal vaginitis resistant to metronidazole: case reports.

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12 December 2020

Modeling blood-brain barrier partitioning using the electrotopological state

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12 December 2020

Linear indices of the 'macromolecular graph's nucleotides adjacency matrix' as a promising approach for bioinformatics studies. Part 1: prediction of paromomycin's affinity constant with HIV-1 psi-RNA packaging region

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12 December 2020

In vitro effect of tinidazole and furazolidone on metronidazole-resistant Trichomonas vaginalis

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12 December 2020

Bond-based global and local (bond, group and bond-type) quadratic indices and their applications to computer-aided molecular design. 1. QSPR studies of diverse sets of organic chemicals

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12 December 2020

Chance factors in studies of quantitative structure-activity relationships

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12 December 2020

Non-stochastic and stochastic linear indices of the molecular pseudograph's atom-adjacency matrix: a novel approach for computational in silico screening and "rational" selection of new lead antibacterial agents.

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12 December 2020

Novel local (fragment-based) topological molecular descriptors for QSpr/QSAR and molecular design.

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12 December 2020

[The activity of 1-(2-hydroxyethyl)-2-methyl-5-nitroimidazole (R. P. 8823) against experimental Trichomonas vaginalis infections]

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12 December 2020

Protein quadratic indices of the "macromolecular pseudograph's alpha-carbon atom adjacency matrix". 1. Prediction of Arc repressor alanine-mutant's stability.

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12 December 2020

In silico studies for the rational discovery of anticonvulsant compounds

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12 December 2020

The chemotherapy of amoebiasis

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12 December 2020

Resolution of resistant vaginal trichomoniasis associated with the use of intravaginal nonoxynol-9

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12 December 2020

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12 December 2020

TOMOCOMD-CARDD descriptors-based virtual screening of tyrosinase inhibitors: evaluation of different classification model combinations using bond-based linear indices.

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12 December 2020

Povidone-iodine in the treatment of metronidazole-resistant trichomonas vaginalis.

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12 December 2020

Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties

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12 December 2020

Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors. 1. Theory of the Novel 3D Molecular Descriptors

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12 December 2020

3D-chiral quadratic indices of the 'molecular pseudograph's atom adjacency matrix' and their application to central chirality codification: classification of ACE inhibitors and prediction of sigma-receptor antagonist activities

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12 December 2020

4-Aryl(benzyl)amino-4-heteroarylbut-1-enes as building blocks in heterocyclic synthesis. 4. Synthesis of 4, 6-dimethyl-5-nitro(amino)-2-pyridylquinolines and their antiparasitic activities

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12 December 2020

10.1007/S10822-008-9171-1

Identifiers

DOI

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:18483767%20AND%20SRC:MED&resulttype=core&format=json

journals/jcamd/Marrero-PonceMRGJMEBPNGTVA08

7 January 2020

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

28 January 2021

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