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Biological activity and toxicity: A conceptual DFT approach
Quantitative structure–activity relationship (QSAR) models are generated for biological
activity and toxicity in terms of global and local reactivity descriptors within a conceptual …
activity and toxicity in terms of global and local reactivity descriptors within a conceptual …
QSAR models for HEPT derivates as NNRTI inhibitors based on Monte Carlo method
Abstract A series of 107 1-[(2-hydroxyethoxy)-methyl]-6-(phenylthio) thymine (HEPT) with
anti-HIV-1 activity as a non-nucleoside reverse transcriptase inhibitor (NNRTI) has been …
anti-HIV-1 activity as a non-nucleoside reverse transcriptase inhibitor (NNRTI) has been …
[KSIĄŻKA][B] Chemometrics applications and research: QSAR in medicinal chemistry
AG Mercader, PR Duchowicz, PM Sivakumar - 2016 - books.google.com
This important new book provides innovative material, including peer-reviewed chapters
and survey articles on new applied research and development, in the scientifically important …
and survey articles on new applied research and development, in the scientifically important …
Thorough evaluation of OECD principles in modelling of 1-[(2-hydroxyethoxy) methyl]-6-(phenylthio) thymine derivatives using QSARINS
Y Cañizares-Carmenate… - SAR and QSAR in …, 2020 - Taylor & Francis
The human immunodeficiency virus is a lethal pathology considered as a worldwide
problem. The search for new strategies for the treatment of this disease continues to be a …
problem. The search for new strategies for the treatment of this disease continues to be a …
[PDF][PDF] A quantitative structure–activity relationships study for the anti-HIV-1 activities of 1-[(2-hydroxyethoxy) methyl]-6-(phenylthio) thymine derivatives using the …
A quantitative structure–activity relationships (QSAR) study using Multiple Linear
Regression (MLR) and Partial Least Squares (PLS) methodologies was performed for a …
Regression (MLR) and Partial Least Squares (PLS) methodologies was performed for a …
Antitumor activity of 3, 4-ethylenedioxythiophene derivatives and quantitative structure-activity relationship analysis
The aim of this study was to evaluate nine newly synthesized amidine derivatives of 3, 4-
ethylenedioxythiophene (3, 4-EDOT) for their cytotoxic activity against a panel of human …
ethylenedioxythiophene (3, 4-EDOT) for their cytotoxic activity against a panel of human …
4D-QSAR study of HEPT derivatives by electron conformational–genetic algorithm method
In this work, the EC–GA method, a hybrid 4D-QSAR approach that combines the electron
conformational (EC) and genetic algorithm optimization (GA) methods, was applied in order …
conformational (EC) and genetic algorithm optimization (GA) methods, was applied in order …
Application of conceptual density functional theory in develo** qsar models and their usefulness in the prediction of biological activity and toxicity of molecules
The modeling of quantitative structure–activity relationships (QSAR) is a very useful
approach in establishing a direct relationship between the physico-chemical properties and …
approach in establishing a direct relationship between the physico-chemical properties and …
QSAR study of PETT derivatives as potent HIV-1 reverse transcriptase inhibitors
A series of phenylethylthiazolylthiourea (PETT) derivatives was subjected to quantitative
structure–activity relationship (QSAR) analysis to find the structural requirements for ligand …
structure–activity relationship (QSAR) analysis to find the structural requirements for ligand …
[PDF][PDF] QSAR MODELING OF ANTIMICROBIAL ACTIVITY WITH SOME NOVEL 1, 2, 4TRIAZOLE DERIVATIVES, COMPARISON WITH EXPERIMENTAL STUDY
Our study performed upon an extended series of 28 compounds of 1, 2, 4-triazole
derivatives that demonstrate substantial in vitro antimicrobial activities by serial plate dilution …
derivatives that demonstrate substantial in vitro antimicrobial activities by serial plate dilution …