NSTL国家科技图书文献中心

1. Evaluating applicability domain of acute toxicity QSAR models for military and industrial chemical risk assessment NSTL国家科技图书文献中心

Fisher, Jennifer L. | Yamada, Kris ... - 《Toxicology Letters》 - 2025,403 - 1～8 - 共8页

摘要： (QSAR) models* can be used to predict the risk of novel* | applicability of peer-reviewed tissue-specific QSAR* models in* | for development of novel tissue-specific QSAR models | operations. While QSAR* modeling approaches have been* | ) of acute and sub-chronic tissue-specific QSAR

关键词： Applicability domain | QSAR | industrial | and military

2. Applying quantitative structure-activity relationship (QSAR) models to extend the mixture toxicity prediction of scrubber water NSTL国家科技图书文献中心

Lunde Hermansson A. | Hassellov I.-M.... - 《Environmental Pollution》 - 2025,366(Feb.1) - 1.1～1.11 - 共11页

摘要：-Activity Relationship (QSAR) models* have been used to* | and a limited selection of metals. Here, QSAR models | © 2024 The AuthorsMarine organisms are | constantly exposed to complex chemical mixtures from | natural and anthropogenic sources. One source that has

关键词： Alkylated PAHs | Ecotoxicology | Marine pollution | Scrubber

3. Developing predictive models for assessing LC50 of organic contaminants in Gammarus species using interpretable structural parameters NSTL国家科技图书文献中心

Karimi, Mehran | Kolvari, Eskandar ... - 《Aquatic Toxicology》 - 2025,279 - 共17页

摘要：-activity relationship (QSAR) models* for these gammarid* | Gammarus pulex, aligning with comparative QSAR models | descriptors, as outlined in the existing QSAR* models. For* | versus the best QSAR* models are 0.915/0.728, 0.955* | research presents four predictive models* to determine the*

关键词： Structural parameter | Organic compound | Toxicity | Gammarus species | Median lethal concentration

4. A review of quantitative structure-activity relationship: The development and current status of data sets, molecular descriptors and mathematical models NSTL国家科技图书文献中心

Li, Jianmin | Zhao, Tian ... - 《Chemometrics and Intelligent Laboratory Systems》 - 2025,256 - 105278.1～105278.29 - 共29页

摘要： Relationship (QSAR) models* applicable to general molecules is* | of QSAR* models will continue to improve, and it* | status of molecular QSAR* research, including datasets* | , molecular descriptors, and mathematical models. A | developing a widely applicable QSAR* model were put forward*

关键词： Quantitative structure-activity relationship | Molecular descriptors | Deep learning | Machine learning | Data sets

5. Origin of the OECD Principles for QSAR Validation and Their Role in Changing the QSAR Paradigm Worldwide: An Historical Overview NSTL国家科技图书文献中心

Paola Gramatica - 《Journal of Chemometrics》 - 2025,39(3) - n/a～n/a - 共22页 - 被引量：1

摘要： Principles for the validation of QSAR* models are* | ABSTRACT The discussions in the QSAR* community* | framework of QSAR* modeling. The individual OECD Principles* | of all QSAR* modelers and have led to a significant* | improvement in validated QSAR* modeling applicable in the*

关键词： applicability domain | cross‐validation | external validation | OECD Principles | QSAR

6. Molecular modelling studies of substituted indole derivatives as novel influenza a virus inhibitors NSTL国家科技图书文献中心

Abdullahi, Mustapha | Uzairu, Adamu ... - 《Journal of Biomolecular Structure and Dynamics》 - 2025,43(1) - 241～260 - 共20页

摘要： inhibitors. The best-developed 2D-QSAR* models, MLR (Q(2* | -QSAR* models, CoMFA (Q(2) = 0.504, R-train(2) = 0.805* | , molecular modelling strategies, such as 2D-QSAR, 3D-QSAR | ) are selected as the best 3D models* following the* | generated from the CoMFA and CoMSIA models* illustrate the*

关键词： QSAR | molecular docking | molecular dynamics | binding cavity | anti-IAV activity prediction

7. Extended Activity Cliffs‐Driven Approaches on Data Splitting for the Study of Bioactivity Machine Learning Predictions NSTL国家科技图书文献中心

Kenneth López‐Pérez | Ramón Alain Miranda‐... - 《Molecular informatics.》 - 2025,44(1) - e202400054～e202400054 - 共10页

摘要： QSAR models will be directly influenced by the | ) has been known to represent a challenge for QSAR | chemical space distribution tend to lead to worse models | Abstract The presence of Activity Cliffs (ACs | modeling. With its high data dependency, Machine Learning

关键词： activity cliffs | chemical space | drug design | extended similarity | similarity | structure activity relationships

8. Intelligent consensus-based predictions of early life stage toxicity in fish tested in compliance with OECD Test Guideline 210 NSTL国家科技图书文献中心

Pore, Souvik | Pelloux, Alexia ... - 《Aquatic Toxicology》 - 2025,279 - 共15页

摘要：-Activity Relationship (QSAR) models* to assess chronic* | Concentration (LOEC), which were utilized to develop the QSAR | models. Six different partial least squares (PLS | ) models* with various descriptor combinations were* | created for both endpoints. These models* were then*

关键词： Fish early life stage toxicity | Quantitative structure-activity relationship | OECD 210 | No observed effect concentration | Lowest observed effect concentration | Partial least squares | Intelligent consensus-based prediction | Pesticide Properties Database | DrugBank

9. Discovery of New HER2 Inhibitors via Computational Docking, Pharmacophore Modeling, and Machine Learning NSTL国家科技图书文献中心

Aseel Yasin Matrouk | Haneen Mohammad ... - 《Molecular informatics.》 - 2025,44(2) - e202400336～e202400336 - 共18页

摘要： successful ML-QSAR* models and their associated* | -quantitative structure-activity relationship (ML-QSAR | models. These models highlighted the significance of | The human epidermal growth factor receptor 2 | (HER2) is a critical oncogene implicated in the

关键词： Bagging; HER2; J48Graft; ML-QSAR; flexible docking.

10. Bioprospecting of Meliaceae family phytomolecules for the treatment of monkeypox virus infection: a QSAR modeling and MD simulation approach NSTL国家科技图书文献中心

Rabaan, Ali A. | Halwani, Muhammad A.... - 《Journal of Biomolecular Structure and Dynamics》 - 2025,43(5) - 2277～2299 - 共23页

摘要： treated. In this study, QSAR* models were designed using* | detected in top 5 from both the QSAR* screening models and* | predicted and observed EC50. These models* were used to* | Recent monkeypox virus (MPXV) infections show | the risk of MPXV transmission that persists today

摘要： (QSAR) models* can be used to predict the risk of novel* | applicability of peer-reviewed tissue-specific QSAR* models in* | for development of novel tissue-specific QSAR models | operations. While QSAR* modeling approaches have been* | ) of acute and sub-chronic tissue-specific QSAR

关键词： Applicability domain | QSAR | industrial | and military

摘要：-Activity Relationship (QSAR) models* have been used to* | and a limited selection of metals. Here, QSAR models | © 2024 The AuthorsMarine organisms are | constantly exposed to complex chemical mixtures from | natural and anthropogenic sources. One source that has

关键词： Alkylated PAHs | Ecotoxicology | Marine pollution | Scrubber

关键词： Structural parameter | Organic compound | Toxicity | Gammarus species | Median lethal concentration

摘要： Relationship (QSAR) models* applicable to general molecules is* | of QSAR* models will continue to improve, and it* | status of molecular QSAR* research, including datasets* | , molecular descriptors, and mathematical models. A | developing a widely applicable QSAR* model were put forward*

关键词： Quantitative structure-activity relationship | Molecular descriptors | Deep learning | Machine learning | Data sets

摘要： Principles for the validation of QSAR* models are* | ABSTRACT The discussions in the QSAR* community* | framework of QSAR* modeling. The individual OECD Principles* | of all QSAR* modelers and have led to a significant* | improvement in validated QSAR* modeling applicable in the*

关键词： applicability domain | cross‐validation | external validation | OECD Principles | QSAR

关键词： QSAR | molecular docking | molecular dynamics | binding cavity | anti-IAV activity prediction

摘要： QSAR models will be directly influenced by the | ) has been known to represent a challenge for QSAR | chemical space distribution tend to lead to worse models | Abstract The presence of Activity Cliffs (ACs | modeling. With its high data dependency, Machine Learning

关键词： activity cliffs | chemical space | drug design | extended similarity | similarity | structure activity relationships

摘要：-Activity Relationship (QSAR) models* to assess chronic* | Concentration (LOEC), which were utilized to develop the QSAR | models. Six different partial least squares (PLS | ) models* with various descriptor combinations were* | created for both endpoints. These models* were then*

关键词： Fish early life stage toxicity | Quantitative structure-activity relationship | OECD 210 | No observed effect concentration | Lowest observed effect concentration | Partial least squares | Intelligent consensus-based prediction | Pesticide Properties Database | DrugBank

摘要： successful ML-QSAR* models and their associated* | -quantitative structure-activity relationship (ML-QSAR | models. These models highlighted the significance of | The human epidermal growth factor receptor 2 | (HER2) is a critical oncogene implicated in the

关键词： Bagging; HER2; J48Graft; ML-QSAR; flexible docking.

摘要： treated. In this study, QSAR* models were designed using* | detected in top 5 from both the QSAR* screening models and* | predicted and observed EC50. These models* were used to* | Recent monkeypox virus (MPXV) infections show | the risk of MPXV transmission that persists today

关键词： In-silico | drug design | mPXV | monkeypox | cysteine proteinase

4008-161-200 800-990-8900

国家科技图书文献中心

摘要： (QSAR) models can be used to predict the risk of novel | applicability of peer-reviewed tissue-specific QSAR models in | for development of novel tissue-specific QSAR models | operations. While QSAR modeling approaches have been | ) of acute and sub-chronic tissue-specific QSAR

关键词： Applicability domain | QSAR | industrial | and military

摘要：-Activity Relationship (QSAR) models have been used to | and a limited selection of metals. Here, QSAR models | © 2024 The AuthorsMarine organisms are | constantly exposed to complex chemical mixtures from | natural and anthropogenic sources. One source that has

关键词： Alkylated PAHs | Ecotoxicology | Marine pollution | Scrubber

摘要：-activity relationship (QSAR) models for these gammarid | Gammarus pulex, aligning with comparative QSAR models | descriptors, as outlined in the existing QSAR models. For | versus the best QSAR models are 0.915/0.728, 0.955 | research presents four predictive models to determine the

关键词： Structural parameter | Organic compound | Toxicity | Gammarus species | Median lethal concentration

摘要： Relationship (QSAR) models applicable to general molecules is | of QSAR models will continue to improve, and it | status of molecular QSAR research, including datasets | , molecular descriptors, and mathematical models. A | developing a widely applicable QSAR model were put forward

关键词： Quantitative structure-activity relationship | Molecular descriptors | Deep learning | Machine learning | Data sets

摘要： Principles for the validation of QSAR models are | ABSTRACT The discussions in the QSAR community | framework of QSAR modeling. The individual OECD Principles | of all QSAR modelers and have led to a significant | improvement in validated QSAR modeling applicable in the

关键词： applicability domain | cross‐validation | external validation | OECD Principles | QSAR

摘要： inhibitors. The best-developed 2D-QSAR models, MLR (Q(2 | -QSAR models, CoMFA (Q(2) = 0.504, R-train(2) = 0.805 | , molecular modelling strategies, such as 2D-QSAR, 3D-QSAR | ) are selected as the best 3D models following the | generated from the CoMFA and CoMSIA models illustrate the

关键词： QSAR | molecular docking | molecular dynamics | binding cavity | anti-IAV activity prediction

摘要： QSAR models will be directly influenced by the | ) has been known to represent a challenge for QSAR | chemical space distribution tend to lead to worse models | Abstract The presence of Activity Cliffs (ACs | modeling. With its high data dependency, Machine Learning

关键词： activity cliffs | chemical space | drug design | extended similarity | similarity | structure activity relationships

摘要：-Activity Relationship (QSAR) models to assess chronic | Concentration (LOEC), which were utilized to develop the QSAR | models. Six different partial least squares (PLS | ) models with various descriptor combinations were | created for both endpoints. These models were then

关键词： Fish early life stage toxicity | Quantitative structure-activity relationship | OECD 210 | No observed effect concentration | Lowest observed effect concentration | Partial least squares | Intelligent consensus-based prediction | Pesticide Properties Database | DrugBank

摘要： successful ML-QSAR models and their associated | -quantitative structure-activity relationship (ML-QSAR | models. These models highlighted the significance of | The human epidermal growth factor receptor 2 | (HER2) is a critical oncogene implicated in the

关键词： Bagging; HER2; J48Graft; ML-QSAR; flexible docking.

摘要： treated. In this study, QSAR models were designed using | detected in top 5 from both the QSAR screening models and | predicted and observed EC50. These models were used to | Recent monkeypox virus (MPXV) infections show | the risk of MPXV transmission that persists today

关键词： In-silico | drug design | mPXV | monkeypox | cysteine proteinase

4008-161-200 800-990-8900

国家科技图书文献中心

摘要： (QSAR) models* can be used to predict the risk of novel* | applicability of peer-reviewed tissue-specific QSAR* models in* | for development of novel tissue-specific QSAR models | operations. While QSAR* modeling approaches have been* | ) of acute and sub-chronic tissue-specific QSAR

摘要：-Activity Relationship (QSAR) models* have been used to* | and a limited selection of metals. Here, QSAR models | © 2024 The AuthorsMarine organisms are | constantly exposed to complex chemical mixtures from | natural and anthropogenic sources. One source that has

摘要： Principles for the validation of QSAR* models are* | ABSTRACT The discussions in the QSAR* community* | framework of QSAR* modeling. The individual OECD Principles* | of all QSAR* modelers and have led to a significant* | improvement in validated QSAR* modeling applicable in the*

摘要：-Activity Relationship (QSAR) models* to assess chronic* | Concentration (LOEC), which were utilized to develop the QSAR | models. Six different partial least squares (PLS | ) models* with various descriptor combinations were* | created for both endpoints. These models* were then*

摘要： successful ML-QSAR* models and their associated* | -quantitative structure-activity relationship (ML-QSAR | models. These models highlighted the significance of | The human epidermal growth factor receptor 2 | (HER2) is a critical oncogene implicated in the

摘要： treated. In this study, QSAR* models were designed using* | detected in top 5 from both the QSAR* screening models and* | predicted and observed EC50. These models* were used to* | Recent monkeypox virus (MPXV) infections show | the risk of MPXV transmission that persists today