Current modeling methods used in QSAR/QSPR
LC Yee, YC Wei - … modelling of molecular descriptors in QSAR …, 2012 - Wiley Online Library
A drug company has to ensure the quality, safety, and efficacy of a marketed drug by
subjecting the drug to a variety of tests [1]. Therefore, drug development is a time-consuming …
subjecting the drug to a variety of tests [1]. Therefore, drug development is a time-consuming …
A review of quantitative structure-activity relationship: the development and current status of data sets, molecular descriptors and mathematical models
J Li, T Zhao, Q Yang, S Du, L Xu - Chemometrics and Intelligent Laboratory …, 2024 - Elsevier
Abstract Develo** Quantitative Structure-Activity Relationship (QSAR) models applicable
to general molecules is of great significance for molecular design in many disciplines. This …
to general molecules is of great significance for molecular design in many disciplines. This …
Synthesis, biological evaluation and chemometric analysis of indazole derivatives. 1, 2-Disubstituted 5-nitroindazolinones, new prototypes of antichagasic drug
MC Vega, M Rolón, A Montero-Torres… - European journal of …, 2012 - Elsevier
Chagas disease chemotherapy, currently based on only two drugs, nifurtimox and
benznidazole, is far from satisfactory and therefore the development of new antichagasic …
benznidazole, is far from satisfactory and therefore the development of new antichagasic …
Discovery of novel anti-inflammatory drug-like compounds by aligning in silico and in vivo screening: the nitroindazolinone chemotype
Y Marrero-Ponce, D Siverio-Mota… - European journal of …, 2011 - Elsevier
In this report, we propose the combination of computational methods and in vivo primary
screening in zebrafish larvae and confirmatory in mice models as a novel strategy to …
screening in zebrafish larvae and confirmatory in mice models as a novel strategy to …
Bond-based bilinear indices for computational discovery of novel trypanosomicidal drug-like compounds through virtual screening
JA Castillo-Garit, O del Toro-Cortés, MC Vega… - European journal of …, 2015 - Elsevier
Two-dimensional bond-based bilinear indices and linear discriminant analysis are used in
this report to perform a quantitative structure–activity relationship study to identify new …
this report to perform a quantitative structure–activity relationship study to identify new …
ESR, electrochemical, molecular modeling and biological evaluation of 4-substituted and 1, 4-disubstituted 7-nitroquinoxalin-2-ones as potential anti-Trypanosoma …
B Aguilera-Venegas, C Olea-Azar… - … Acta Part A: Molecular …, 2011 - Elsevier
Electrochemical and ESR studies were carried out in this work with the aim of characterizing
the reduction mechanisms of 4-substituted and 1, 4-disubstituted 7-nitroquinoxalin-2-ones …
the reduction mechanisms of 4-substituted and 1, 4-disubstituted 7-nitroquinoxalin-2-ones …
A new type of quinoxalinone derivatives affects viability, invasion, and intracellular growth of Toxoplasma gondii tachyzoites in vitro
Quinoxalinone derivatives, identified as VAM2 compounds (7-nitroquinoxalin-2-ones), were
evaluated against Toxoplasma gondii tachyzoites of the RH strain. The VAM2 compounds …
evaluated against Toxoplasma gondii tachyzoites of the RH strain. The VAM2 compounds …
Discovery of nitroheterocycles active against African trypanosomes. In vitro screening and preliminary SAR studies
VJ Arán, M Kaiser, C Dardonville - Bioorganic & medicinal chemistry letters, 2012 - Elsevier
A selection of 76 nitroheterocycles and related compounds from our in-house compound
library was screened in vitro against the parasite Trypanosoma brucei rhodesiense …
library was screened in vitro against the parasite Trypanosoma brucei rhodesiense …
Validation of a modified fluorimetric assay for the screening of trichomonacidal drugs
AI Escribano, AM Marcel, YM Tugores… - Memorias do Instituto …, 2012 - SciELO Brasil
A fluorimetric microassay that uses a redox dye to determine the viability of the flagellate
Trichomonas vaginalis has been optimised to provide a more sensitive method to evaluate …
Trichomonas vaginalis has been optimised to provide a more sensitive method to evaluate …
Biological assay of a novel quinoxalinone with antimalarial efficacy on Plasmodium yoelii yoelii
Abstract Compound 1-methyl-7-nitro-4-(5-(piperidin-1-yl) pentyl)-3, 4-dihydroquinoxalin-2
(1H)-one (VAM2-6) was evaluated against a blood-induced infection with chloroquine …
(1H)-one (VAM2-6) was evaluated against a blood-induced infection with chloroquine …