QSPR and QSAR Models Derived Using Large Molecular Descriptor Spaces. A Review of CODESSA Applications

1999 ◽  
Vol 64 (10) ◽  
pp. 1551-1571 ◽  
Author(s):  
Mati Karelson ◽  
Uko Maran ◽  
Yilin Wang ◽  
Alan R. Katritzky
Keyword(s):  
Regression Analysis ◽  
Statistical Analysis ◽  
Molecular Species ◽  
Species Interactions ◽  
Molecular Descriptor ◽  
Analysis Program ◽  
Multilinear Regression ◽  
Multilinear Regression Analysis ◽  
Qsar Models ◽  
Statistical Analysis Program

An overview on the development of QSPR/QSAR equations using various descriptor-mining techniques and multilinear regression analysis in the framework of the CODESSA (Comprehensive Descriptors for Structural and Statistical Analysis) program is given. The description of the methodologies applied in CODESSA is followed by the presentation of the QSAR and QSPR models derived for eighteen molecular activities and properties. The properties cover single molecular species, interactions between different molecular species, properties of surfactants, complex properties and properties of polymers. A review with 54 references.

scholarly journals QSAR Modeling of Compounds Derived from 1,2,3-Triazolopiperidine as DPP-4 Enzyme Inhibitors Using Semiempirical AM1

2020 ◽  
Vol 5 (1) ◽  
pp. 70
Author(s):  
Anjar Purba Asmara ◽  
Reni Silvia Nasution ◽  
Rosi Minarty
Keyword(s):  
Regression Analysis ◽  
Statistical Analysis ◽  
Chemical Shift ◽  
Correlation Coefficient ◽  
Enzyme Inhibitors ◽  
Semiempirical Method ◽  
3D Modelling ◽  
Multilinear Regression ◽  
Qsar Modeling ◽  
Multilinear Regression Analysis

<p>This study aims to model the derived compounds of 1,2,3-triazolopiperidine using sem­iempirical method AM1 and determine the further derivation with the better IC<sub>50</sub> values against DPP-4 enzyme theoretically. This research employed ChemDraw Pro 12 software for for 2D struc­tural drawing, Hyperchem 8.0 for 3D modelling, and MLR statistical analysis for modeling QSAR equations. The semiempirical method was likely to be the appropriate platform to apply because the correlation coefficient of H<sup>1 </sup>NMR chemical shift between theoretical and actual value is rela­tively close, 0.8891. The multilinear regression analysis produced 4 equation models where the best one is equation 4 as detailed below:” IC<sub>50</sub>   = 875,5116 + (-7400,27*qH35) + (-0,00133* Eat.is) + (-3230,72* qN23) + (3,30277* µ)” n = 25; r<sup>2</sup> = 0,594; <em>Adjusted r<sup>2</sup></em>= 0,486; PRESS = 1,2× 10<sup>4</sup><sup>. </sup>Finally, the theoretically promising substituent was -CN possessing IC<sub>50</sub> value = 1.61 nM. </p>

scholarly journals The effect of applying total quality standards on job performance – An applied study for workers in the Saudi Red Crescent \ Saudi Arabia –: أثر تطبيق معايير الجودة الشاملة على الأداء الوظيفي – دراسة تطبيقية على العاملين في هيئة الهلال الأحمر السعودي/ المملكة العربية السعودية –

2020 ◽  
Vol 4 (10) ◽  
Author(s):  
Mohammad Hassan Alshehri, Saeed Ayed Nasser Al-Shahrani
Keyword(s):  
Statistical Analysis ◽  
Job Performance ◽  
Continuous Improvement ◽  
Quality Standards ◽  
Analysis Program ◽  
Total Quality ◽  
Applied Study ◽  
High Level ◽  
Descriptive Method ◽  
Statistical Analysis Program

On the performance of staff in the Saudi Red Crescent. The researcher used the analytical descriptive method, using the questionnaire performance to measure the opinions of the respondents using the statistical analysis program (SPSS) to analyze the data collected. The results of the study confirm the existence of an effect in applying the comprehensive quality standards on the job performance in the Saudi Red Crescent Authority at a high level on all criteria, and the study also found that the level of application of the comprehensive quality standards with all its criteria (continuous improvement, zero errors, focus on the beneficiaries) where It represents between 3.39 and 3.57 out of 5, and the level of job performance in the Saudi Red Crescent Authority is relatively high, as it represents 3.33 out of 5. The study recommends the need to pay attention to the application of TQM standards and to focus on the most important standards and impact on job performance.

scholarly journals La investigación en pensamiento histórico. Un estudio a través de las tesis doctorales de Ciencias Sociales (1995-2020)

Panta Rei ◽  
2020 ◽  
Vol 14 (2) ◽  
pp. 93-147
Author(s):  
Álvaro Chaparro Sainz ◽  
María del Mar Felices de la Fuente ◽  
Laura Triviño Cabrera
Keyword(s):  
Statistical Analysis ◽  
Methodological Approach ◽  
Historical Thinking ◽  
Systematic Search ◽  
Search Process ◽  
Analysis Program ◽  
Research Gaps ◽  
Doctoral Thesis ◽  
Statistical Analysis Program ◽  
Over Time

Este artículo analiza la evolución de la investigación sobre pensamiento histórico a partir de las tesis doctorales nacionales e internacionales de los últimos veinticinco años. Para ello, se ha seguido un proceso sistemático de búsqueda en las principales bases de datos a nivel mundial, que ha reportado un total de 163 tesis doctorales. Estos trabajos se han analizado desde un enfoque metodológico cuantitativo descriptivo, con el programa de análisis estadístico SPSS y la herramienta Voyant Tools. Los resultados nos ofrecen información acerca del número de investigaciones realizadas, su evolución en el tiempo, los países, idiomas y universidades de mayor producción, y las principales temáticas trabajadas. Concluimos que, pese al aumento de las tesis doctorales sobre pensamiento histórico en los últimos años, continúan existiendo vacíos en la investigación apenas abordados. In this article the evolution of research on Historical Thinking is analyzed based on national and international dissertations defended in the last twenty-five years. For this, we have followed a systematic search process in the main databases worldwide, which has reported a total of 163 dissertations. These works have been analyzed from a descriptive quantitative methodological approach, with the SPSS statistical analysis program and the Voyant Tools tool. The results offer us information about the number of researches carried out, their evolution over time, the countries, languages and universities with the highest production, and the main topics studied. We conclude that, despite the increase in doctoral thesis on Historical Thinking in recent years, there are still research gaps that have hardly been studied.

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