scholarly journals A structure–kinetic relationship study using matched molecular pair analysis

2020 ◽  
Vol 11 (11) ◽  
pp. 1285-1294
Author(s):  
Doris A. Schuetz ◽  
Lars Richter ◽  
Riccardo Martini ◽  
Gerhard F. Ecker
Keyword(s):  
Large Scale ◽  
Kinetic Relationship ◽  
Molecular Pair ◽  
Large Scale Study ◽  
Relationship Study ◽  
Pair Analysis

A large-scale study employing matched molecular pair (MMP) analysis to uncover the contribution of a compound's polarity to its association and dissociation rates.

Bioactivity Prediction Based on Matched Molecular Pair and Matched Molecular Series Methods

2020 ◽  
Vol 26 (33) ◽  
pp. 4195-4205
Author(s):  
Xiaoyu Ding ◽  
Chen Cui ◽  
Dingyan Wang ◽  
Jihui Zhao ◽  
Mingyue Zheng ◽  
...  
Keyword(s):  
Prediction Model ◽  
Large Scale ◽  
Prediction Models ◽  
Predictive Accuracy ◽  
Lead Optimization ◽  
Consensus Method ◽  
Molecular Pair ◽  
Bioactivity Prediction ◽  
Compound Synthesis ◽  
Consensus Modeling

Background: Enhancing a compound’s biological activity is the central task for lead optimization in small molecules drug discovery. However, it is laborious to perform many iterative rounds of compound synthesis and bioactivity tests. To address the issue, it is highly demanding to develop high quality in silico bioactivity prediction approaches, to prioritize such more active compound derivatives and reduce the trial-and-error process. Methods: Two kinds of bioactivity prediction models based on a large-scale structure-activity relationship (SAR) database were constructed. The first one is based on the similarity of substituents and realized by matched molecular pair analysis, including SA, SA_BR, SR, and SR_BR. The second one is based on SAR transferability and realized by matched molecular series analysis, including Single MMS pair, Full MMS series, and Multi single MMS pairs. Moreover, we also defined the application domain of models by using the distance-based threshold. Results: Among seven individual models, Multi single MMS pairs bioactivity prediction model showed the best performance (R2 = 0.828, MAE = 0.406, RMSE = 0.591), and the baseline model (SA) produced the most lower prediction accuracy (R2 = 0.798, MAE = 0.446, RMSE = 0.637). The predictive accuracy could further be improved by consensus modeling (R2 = 0.842, MAE = 0.397 and RMSE = 0.563). Conclusion: An accurate prediction model for bioactivity was built with a consensus method, which was superior to all individual models. Our model should be a valuable tool for lead optimization.

scholarly journals Large-scale study of Toxoplasma and Cytomegalovirus shows an association between infection and serious psychiatric disorders

2019 ◽  
Vol 79 ◽  
pp. 152-158 ◽  
Author(s):  
Kristoffer Sølvsten Burgdorf ◽  
Betina B. Trabjerg ◽  
Marianne Giørtz Pedersen ◽  
Janna Nissen ◽  
Karina Banasik ◽  
...  
Keyword(s):  
Psychiatric Disorders ◽  
Large Scale ◽  
Large Scale Study

scholarly journals Correction to: Methane and Electricity Production from Poultry Litter Digestion in the Amazon Region of Brazil: A Large-Scale Study

2021 ◽  
Author(s):  
Marcelo Mendes Pedroza ◽  
Wanderson Gomes da Silva ◽  
Luciene Santos de Carvalho ◽  
Alice Rocha de Souza ◽  
Girlene Figueiredo Maciel
Keyword(s):  
Large Scale ◽  
Poultry Litter ◽  
Amazon Region ◽  
Electricity Production ◽  
Large Scale Study

scholarly journals First Detection of SARS-CoV-2 B.1.1.7 Variant of Concern in an Asymptomatic Dog in Spain

Viruses ◽  
2021 ◽  
Vol 13 (7) ◽  
pp. 1379
Author(s):  
Sandra Barroso-Arévalo ◽  
Belén Rivera ◽  
Lucas Domínguez ◽  
José M. Sánchez-Vizcaíno
Keyword(s):  
Active Surveillance ◽  
Large Scale ◽  
Infectious Virus ◽  
Viral Isolation ◽  
Viral Loads ◽  
Large Scale Study ◽  
Rectal Swabs

Natural SARS-CoV-2 infection in pets has been widely documented during the last year. Although the majority of reports suggested that dogs’ susceptibility to the infection is low, little is known about viral pathogenicity and transmissibility in the case of variants of concern, such as B.1.1.7 in this species. Here, as part of a large-scale study on SARS-CoV-2 prevalence in pets in Spain, we have detected the B.1.1.7 variant of concern (VOC) in a dog whose owners were infected with SARS-CoV-2. The animal did not present any symptoms, but viral loads were high in the nasal and rectal swabs. In addition, viral isolation was possible from both swabs, demonstrating that the dog was shedding infectious virus. Seroconversion occurred 23 days after the first sampling. This study documents the first detection of B.1.1.7 VOC in a dog in Spain and emphasizes the importance of performing active surveillance and genomic investigation on infected animals.

A large-scale study of ionic liquids employed in chemistry and energy research to reveal cytotoxicity mechanisms and to develop safe design guide

2021 ◽  
Author(s):  
Lilya U. Dzhemileva ◽  
Vladimir Anatolievich D'yakonov ◽  
Marina M. Seitkalieva ◽  
Natalia Kulikovskaya ◽  
Ksenia S. Egorova ◽  
...  
Keyword(s):  
Ionic Liquids ◽  
Life Cycle ◽  
Large Scale ◽  
Energy Research ◽  
Organic Electrolytes ◽  
Large Scale Study ◽  
Design Guide ◽  
Scientific Potential

Device-level applications of organic electrolytes unavoidably imply extensive contacts with the environment. Despite their excellent scientific potential, ionic liquids (ILs) cannot be approved for practical usage until their life cycle...

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