SAR and QSAR in environmental research

Keyphrases

Publications

2024

L Melo, L Scotti, Marcus Tullius Scotti
Development of a standardized methodology for transfer learning with QSAR models: a purely data-driven approach for source task selection. SAR and QSAR in environmental research (2024)
J Wang, X Feng, W Yuan, J Zhang, S Zhu, L Xu, H Li, J Song, X Rao, S Liao, Z Wang, H Si
Development of terpenoid repellents against Aedes albopictus : a combined study of biological activity evaluation and computational modelling. SAR and QSAR in environmental research (2024)

volume 35, number 1, 2024

Takuya Ehiro
Descriptor generation from Morgan fingerprint using persistent homology. SAR and QSAR in environmental research 35 (1) (2024)
Pavel V Pogodin, Elena G Salina, Victor V Semenov, M M Raihstat, D S Druzhilovskiy, Dmitry A Filimonov, Vladimir V Poroikov
Ligand-based virtual screening and biological evaluation of inhibitors of Mycobacterium tuberculosis H37Rv. SAR and QSAR in environmental research 35 (1) (2024)
V Ghosh, A Bhattacharjee, A Kumar, Probir Kumar Ojha
q-RASTR modelling for prediction of diverse toxic chemicals towards T. pyriformis . SAR and QSAR in environmental research 35 (1) (2024)
Takuya Ehiro
Descriptor generation from Morgan fingerprint using persistent homology. SAR and QSAR in environmental research 35 (1) (2024)
V Ghosh, A Bhattacharjee, A Kumar, Probir Kumar Ojha
q-RASTR modelling for prediction of diverse toxic chemicals towards T. pyriformis . SAR and QSAR in environmental research 35 (1) (2024)
Alexey A Lagunin, A S Sezganova, E S Muraviova, Anastassia V Rudik, Dmitry A Filimonov
BC CLC-Pred: a freely available web-application for quantitative and qualitative predictions of substance cytotoxicity in relation to human breast cancer cell lines. SAR and QSAR in environmental research 35 (1) (2024)
Pavel V Pogodin, Elena G Salina, Victor V Semenov, M M Raihstat, D S Druzhilovskiy, Dmitry A Filimonov, Vladimir V Poroikov
Ligand-based virtual screening and biological evaluation of inhibitors of Mycobacterium tuberculosis H37Rv. SAR and QSAR in environmental research 35 (1) (2024)
Alexey A Lagunin, A S Sezganova, E S Muraviova, Anastassia V Rudik, Dmitry A Filimonov
BC CLC-Pred: a freely available web-application for quantitative and qualitative predictions of substance cytotoxicity in relation to human breast cancer cell lines. SAR and QSAR in environmental research 35 (1) (2024)

volume 35, number 2, 2024

Alexey V Sulimov, Ivan S Ilin, A S Tashchilova, O A Kondakova, Danil Kutov, Vladimir B Sulimov
Docking and other computing tools in drug design against SARS-CoV-2. SAR and QSAR in environmental research 35 (2) (2024)
M Merlani, N Nadaraia, N Barbakadze, L Amiranashvili, M Kakhabrishvili, Petrou Anthi, T Carević, J Glamočlija, A Geronikaki
Steroidal hydrazones as antimicrobial agents: biological evaluation and molecular docking studies. SAR and QSAR in environmental research 35 (2) (2024)
T B Samoi, Suvankar Banerjee, Balaram Ghosh, Tarun Jha, Nilanjan Adhikari
Exploring crucial structural attributes of quinolinyl methoxyphenyl sulphonyl-based hydroxamate derivatives as ADAM17 inhibitors through classification-dependent molecular modelling approaches. SAR and QSAR in environmental research 35 (2) (2024)
Alexey V Sulimov, Ivan S Ilin, A S Tashchilova, O A Kondakova, Danil Kutov, Vladimir B Sulimov
Docking and other computing tools in drug design against SARS-CoV-2. SAR and QSAR in environmental research 35 (2) (2024)
J Wang, X Feng, W Yuan, J Zhang, S Zhu, L Xu, H Li, J Song, X Rao, S Liao, Z Wang, H Si
Development of terpenoid repellents against Aedes albopictus : a combined study of biological activity evaluation and computational modelling. SAR and QSAR in environmental research 35 (2) (2024)
M Merlani, N Nadaraia, N Barbakadze, L Amiranashvili, M Kakhabrishvili, Petrou Anthi, T Carević, J Glamočlija, A Geronikaki
Steroidal hydrazones as antimicrobial agents: biological evaluation and molecular docking studies. SAR and QSAR in environmental research 35 (2) (2024)
T B Samoi, Suvankar Banerjee, Balaram Ghosh, Tarun Jha, Nilanjan Adhikari
Exploring crucial structural attributes of quinolinyl methoxyphenyl sulphonyl-based hydroxamate derivatives as ADAM17 inhibitors through classification-dependent molecular modelling approaches. SAR and QSAR in environmental research 35 (2) (2024)
J Wang, X Feng, W Yuan, J Zhang, S Zhu, L Xu, H Li, J Song, X Rao, S Liao, Z Wang, H Si
Development of terpenoid repellents against Aedes albopictus : a combined study of biological activity evaluation and computational modelling. SAR and QSAR in environmental research 35 (2) (2024)

volume 35, number 3, 2024

A Kumar, P K Ojha, K Roy
First report on pesticide sub-chronic and chronic toxicities against dogs using QSAR and chemical read-across. SAR and QSAR in environmental research 35 (3) (2024)
J Chen, L Zhu, J Wang
Quantitative structure-property relationship modelling on autoignition temperature: evaluation and comparative analysis. SAR and QSAR in environmental research 35 (3) (2024)
Yudith Cañizares-Carmenate, Yunier Perera-Sardiña, Yovani Marrero-Ponce, R Díaz-Amador, Francisco Torrens, Juan A Castillo-Garit
Ligand and structure-based discovery of phosphorus-containing compounds as potential metalloproteinase inhibitors. SAR and QSAR in environmental research 35 (3) (2024)
L Melo, L Scotti, Marcus Tullius Scotti
Development of a standardized methodology for transfer learning with QSAR models: a purely data-driven approach for source task selection. SAR and QSAR in environmental research 35 (3) (2024)
J Chen, L Zhu, J Wang
Quantitative structure-property relationship modelling on autoignition temperature: evaluation and comparative analysis. SAR and QSAR in environmental research 35 (3) (2024)
L Melo, L Scotti, Marcus Tullius Scotti
Development of a standardized methodology for transfer learning with QSAR models: a purely data-driven approach for source task selection. SAR and QSAR in environmental research 35 (3) (2024)
Yudith Cañizares-Carmenate, Yunier Perera-Sardiña, Yovani Marrero-Ponce, R Díaz-Amador, Francisco Torrens, Juan A Castillo-Garit
Ligand and structure-based discovery of phosphorus-containing compounds as potential metalloproteinase inhibitors. SAR and QSAR in environmental research 35 (3) (2024)
A Kumar, P K Ojha, K Roy
First report on pesticide sub-chronic and chronic toxicities against dogs using QSAR and chemical read-across. SAR and QSAR in environmental research 35 (3) (2024)

volume 35, number 4, 2024

B Creton, E Barraud, C Nieto-Draghi
Prediction of critical micelle concentration for per- and polyfluoroalkyl substances. SAR and QSAR in environmental research 35 (4) (2024)
Danishuddin, R K Brojen Singh, M Kashif, S Haque, J J Kim
Exploring chemical space, scaffold diversity, and activity landscape of spleen tyrosine kinase active inhibitors. SAR and QSAR in environmental research 35 (4) (2024)
F Zhang, T C Erskine, E L McClymont, L M Moore, M J LeBaron, D McNett, S S Marty
Predictions of tissue concentrations of myclobutanil, oxyfluorfen, and pronamide in rat and human after oral exposures via GastroPlus TM physiologically based pharmacokinetic modelling. SAR and QSAR in environmental research 35 (4) (2024)
S Gupta, M Kashyap, Y Bansal, G Bansal
In silico insights into design of novel VEGFR-2 inhibitors: SMILES-based QSAR modelling, and docking studies on substituted benzo-fused heteronuclear derivatives. SAR and QSAR in environmental research 35 (4) (2024)
Danishuddin, R K Brojen Singh, M Kashif, S Haque, J J Kim
Exploring chemical space, scaffold diversity, and activity landscape of spleen tyrosine kinase active inhibitors. SAR and QSAR in environmental research 35 (4) (2024)
F Zhang, T C Erskine, E L McClymont, L M Moore, M J LeBaron, D McNett, S S Marty
Predictions of tissue concentrations of myclobutanil, oxyfluorfen, and pronamide in rat and human after oral exposures via GastroPlus TM physiologically based pharmacokinetic modelling. SAR and QSAR in environmental research 35 (4) (2024)
B Creton, E Barraud, C Nieto-Draghi
Prediction of critical micelle concentration for per- and polyfluoroalkyl substances. SAR and QSAR in environmental research 35 (4) (2024)
S Gupta, M Kashyap, Y Bansal, G Bansal
In silico insights into design of novel VEGFR-2 inhibitors: SMILES-based QSAR modelling, and docking studies on substituted benzo-fused heteronuclear derivatives. SAR and QSAR in environmental research 35 (4) (2024)
S Gupta, M Kashyap, Y Bansal, G Bansal
In silico insights into design of novel VEGFR-2 inhibitors: SMILES-based QSAR modelling, and docking studies on substituted benzo-fused heteronuclear derivatives. SAR and QSAR in environmental research 35 (4) (2024)

volume 35, number 5, 2024

volume 35, number 6, 2024

Suman Koirala, Sunanda Samanta, Parimal Kar
Identification of inhibitors for neurodegenerative diseases targeting dual leucine zipper kinase through virtual screening and molecular dynamics simulations. SAR and QSAR in environmental research 35 (6) (2024)
P K Dey, R Dutta, M Ray, P Jakkula, S Banerjee, I A Qureshi, S Gayen, Sk Abdul Amin
Fragment-based QSAR study to explore the structural requirements of DPP-4 inhibitors: a stepping stone towards better type 2 diabetes mellitus management. SAR and QSAR in environmental research 35 (6) (2024)
O V Tinkov, V N Osipov, Anton V Kolotaev, Derenik S Khachatryan, Veniamin Y Grigorev
HT_PREDICT: a machine learning-based computational open-source tool for screening HDAC6 inhibitors. SAR and QSAR in environmental research 35 (6) (2024)
J He, Z Ji, J Sang, H Quan, H Zhang, H Lu, J Zheng, S Wang, R S Ge, X Li
Potent inhibition of human and rat 17β-hydroxysteroid dehydrogenase 1 by curcuminoids and the metabolites: 3D QSAR and in silico docking analysis. SAR and QSAR in environmental research 35 (6) (2024)
O V Tinkov, V N Osipov, Anton V Kolotaev, Derenik S Khachatryan, Veniamin Y Grigorev
HT_PREDICT: a machine learning-based computational open-source tool for screening HDAC6 inhibitors. SAR and QSAR in environmental research 35 (6) (2024)
J He, Z Ji, J Sang, H Quan, H Zhang, H Lu, J Zheng, S Wang, R S Ge, X Li
Potent inhibition of human and rat 17β-hydroxysteroid dehydrogenase 1 by curcuminoids and the metabolites: 3D QSAR and in silico docking analysis. SAR and QSAR in environmental research 35 (6) (2024)
P K Dey, R Dutta, M Ray, P Jakkula, S Banerjee, I A Qureshi, S Gayen, Sk Abdul Amin
Fragment-based QSAR study to explore the structural requirements of DPP-4 inhibitors: a stepping stone towards better type 2 diabetes mellitus management. SAR and QSAR in environmental research 35 (6) (2024)

volume 35, number 7, 2024

H Untersteiner, B Rippey, A Gromley, R Douglas
Combining QSAR and SSD to predict aquatic toxicity and species sensitivity of pyrethroid and organophosphate pesticides. SAR and QSAR in environmental research 35 (7) (2024)

volume 35, number 8, 2024

V Singh, Yatender Kumar, Sonika Bhatnagar
Robustaflavone as a novel scaffold for inhibitors of native and auto-proteolysed human neutrophil elastase. SAR and QSAR in environmental research 35 (8) (2024)