SAR and QSAR in Environmental Research最新文献_第10页

Design and experimental validation of the oxazole and thiazole derivatives as potential antivirals against of human cytomegalovirus. 恶唑和噻唑衍生物作为潜在的抗人巨细胞病毒药物的设计和实验验证。

IF 2.3 3区环境科学与生态学

SAR and QSAR in Environmental Research Pub Date : 2023-07-01 Epub Date: 2023-07-10 DOI: 10.1080/1062936X.2023.2232992

V Kovalishyn, O Severin, M Kachaeva, I Semenyuta, K A Keith, E A Harden, C B Hartline, S H James, L Metelytsia, V Brovarets

{"title":"Design and experimental validation of the oxazole and thiazole derivatives as potential antivirals against of human cytomegalovirus.","authors":"V Kovalishyn, O Severin, M Kachaeva, I Semenyuta, K A Keith, E A Harden, C B Hartline, S H James, L Metelytsia, V Brovarets","doi":"10.1080/1062936X.2023.2232992","DOIUrl":"10.1080/1062936X.2023.2232992","url":null,"abstract":"QSAR studies of a set of previously synthesized azole derivatives tested against human cytomegalovirus (HCMV) were performed using the OCHEM web platform. The predictive ability of the classification models has a balanced accuracy (BA) of 73-79%. The validation of the models using an external test set proved that the models can be used to predict the activity of newly designed compounds with a reasonable accuracy within the applicability domain (BA = 76-83%). The models were applied to screen a virtual chemical library with expected activity of compounds against HCMV. The five most promising new compounds were identified, synthesized and their antiviral activities against HCMV were evaluated in vitro. Two of them showed some activity against the HCMV strain AD169. According to the results of docking analysis, the most promising biotarget associated with HCMV is DNA polymerase. The docking of the most active compounds 1 and 5 in the DNA polymerase active site shows calculated binding energies of -8.6 and -7.8 kcal/mol, respectively. The ligand's complexation was stabilized by the formation of hydrogen bonds and hydrophobic interactions with amino acids Lys60, Leu43, Ile49, Pro77, Asp134, Ile135, Val136, Thr62 and Arg137.","PeriodicalId":21446,"journal":{"name":"SAR and QSAR in Environmental Research","volume":"34 7","pages":"523-541"},"PeriodicalIF":2.3,"publicationDate":"2023-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10529337/pdf/","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9941793","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Discovery of dual-target natural antimalarial agents against DHODH and PMT of Plasmodium falciparum: pharmacophore modelling, molecular docking, quantum mechanics, and molecular dynamics simulations. 发现针对恶性疟原虫DHODH和PMT的双靶点天然抗疟剂：药效团建模、分子对接、量子力学和分子动力学模拟。

IF 3 3区环境科学与生态学

SAR and QSAR in Environmental Research Pub Date : 2023-07-01 Epub Date: 2023-09-04 DOI: 10.1080/1062936X.2023.2251876

E M Elamin, S E Eshage, S M Mohmmode, R M Mukhtar, M Mahjoub, E Sadelin, T H Shoaib, A Edris, E M Elshamly, A A Makki, A Ashour, A E Sherif, W Osman, S R M Ibrahim, G A Mohamed, A A Alzain

{"title":"Discovery of dual-target natural antimalarial agents against DHODH and PMT of Plasmodium falciparum: pharmacophore modelling, molecular docking, quantum mechanics, and molecular dynamics simulations.","authors":"E M Elamin, S E Eshage, S M Mohmmode, R M Mukhtar, M Mahjoub, E Sadelin, T H Shoaib, A Edris, E M Elshamly, A A Makki, A Ashour, A E Sherif, W Osman, S R M Ibrahim, G A Mohamed, A A Alzain","doi":"10.1080/1062936X.2023.2251876","DOIUrl":"10.1080/1062936X.2023.2251876","url":null,"abstract":"Malaria is a lethal disease that claims thousands of lives worldwide annually. The objective of this study was to identify new natural compounds that can target two P. falciparum enzymes; P. falciparum Dihydroorotate dehydrogenase (PfDHODH) and P. falciparum phosphoethanolamine methyltransferase (PfPMT). To accomplish this, e-pharmacophore modelling and molecular docking were employed against PfDHODH. Following this, 1201 natural compounds with docking scores of ≤ -7 kcal/mol were docked into the active site of the second enzyme PMT. The top nine compounds were subjected to further investigation using MM-GBSA free binding energy calculations and ADME analysis. The results revealed favourable free binding energy values better than the references, as well as acceptable pharmacokinetic properties. Compounds ZINC000013377887, ZINC000015113777, and ZINC000085595753 were scrutinized to assess their interaction stability with the PfDHODH enzyme, and chemical stability reactivity using molecular dynamics (MD) simulation and density functional theory (DFT) calculations. These findings indicate that the three natural compounds are potential candidates for dual PfDHODH and PfPMT inhibitors for malaria treatment.","PeriodicalId":21446,"journal":{"name":"SAR and QSAR in Environmental Research","volume":"34 9","pages":"709-728"},"PeriodicalIF":3.0,"publicationDate":"2023-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10220498","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Machine learning-based models for accessing thermal conductivity of liquids at different temperature conditions. 基于机器学习的模型，用于获取不同温度条件下液体的热导率。

IF 3 3区环境科学与生态学

SAR and QSAR in Environmental Research Pub Date : 2023-07-01 Epub Date: 2023-08-29 DOI: 10.1080/1062936X.2023.2244410

R Moreno Jimenez, B Creton, S Marre

{"title":"Machine learning-based models for accessing thermal conductivity of liquids at different temperature conditions.","authors":"R Moreno Jimenez, B Creton, S Marre","doi":"10.1080/1062936X.2023.2244410","DOIUrl":"10.1080/1062936X.2023.2244410","url":null,"abstract":"Combating global warming-related climate change demands prompt actions to reduce greenhouse gas emissions, particularly carbon dioxide. Biomass-based biofuels represent a promising alternative fossil energy source. To convert biomass into energy, numerous conversion processes are performed at high pressure and temperature conditions, and the design and dimensioning of such processes requires thermophysical property data, particularly thermal conductivity, which are not always available in the literature. In this paper, we proposed the application of Chemoinformatics methodologies to investigate the prediction of thermal conductivity for hydrocarbons and oxygenated compounds. A compilation of experimental data followed by a careful data curation were performed to establish a database. The support vector machine algorithm has been applied to the database leading to models with good predictive abilities. The support vector regression (SVR) model has then been applied to an external set of compounds, i.e. not considered during the training of models. It showed that our SVR model can be used for the prediction of thermal conductivity values for temperatures and/or compounds that are not covered experimentally in the literature.","PeriodicalId":21446,"journal":{"name":"SAR and QSAR in Environmental Research","volume":"34 8","pages":"605-617"},"PeriodicalIF":3.0,"publicationDate":"2023-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10183440","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

HDAC6 detector: online application for evaluating compounds as potential histone deacetylase 6 inhibitors. HDAC6检测器：评估化合物作为潜在组蛋白脱乙酰酶6抑制剂的在线应用。

IF 3 3区环境科学与生态学

SAR and QSAR in Environmental Research Pub Date : 2023-07-01 Epub Date: 2023-08-11 DOI: 10.1080/1062936X.2023.2244419

O V Tinkov, V Y Grigorev, L D Grigoreva, V N Osipov, A V Kolotaev, D S Khachatryan

{"title":"HDAC6 detector: online application for evaluating compounds as potential histone deacetylase 6 inhibitors.","authors":"O V Tinkov, V Y Grigorev, L D Grigoreva, V N Osipov, A V Kolotaev, D S Khachatryan","doi":"10.1080/1062936X.2023.2244419","DOIUrl":"10.1080/1062936X.2023.2244419","url":null,"abstract":"The HDAC6 (histone deacetylase 6) enzyme plays a key role in many biological processes, including cell division, apoptosis, and immune response. To date, HDAC6 inhibitors are being developed as effective drugs for the treatment of various diseases. In this work, adequate QSAR models of HDAC6 inhibitors are proposed. They are integrated into the developed application HDAC6 Detector, which is freely available at https://ovttiras-hdac6-detector-hdac6-detector-app-yzh8y5.streamlit.app/. The web application HDAC6 Detector can be used to perform virtual screening of HDAC6 inhibitors by dividing the compounds into active and inactive ones relative to the reference vorinostat compound (IC50 = 10.4 nM). The web application implements a structural interpretation of the developed QSAR models. In addition, the application can evaluate the compliance of a compound with Lipinski's rule. The developed models are used for virtual screening of a series of 12 new hydroxamic acids, namely, the derivatives of 3-hydroxyquinazoline-4(3H)-ones and 2-aryl-2,3-dihydroquinazoline-4(1H)-ones. In vitro evaluation of the inhibitory activity of this series of compounds against HDAC6 allowed us to confirm the results of virtual screening and to select promising compounds V-6 and V-11, the IC50 of which is 0.99 and 0.81 nM, respectively.","PeriodicalId":21446,"journal":{"name":"SAR and QSAR in Environmental Research","volume":"34 8","pages":"619-637"},"PeriodicalIF":3.0,"publicationDate":"2023-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10481274","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Novel molecular hybrid geometric-harmonic-Zagreb degree based descriptors and their efficacy in QSPR studies of polycyclic aromatic hydrocarbons. 新的基于分子杂化几何调和Zagreb度的描述符及其在多环芳烃QSPR研究中的功效。

IF 3 3区环境科学与生态学

SAR and QSAR in Environmental Research Pub Date : 2023-07-01 Epub Date: 2023-08-04 DOI: 10.1080/1062936X.2023.2239149

M Arockiaraj, D Paul, J Clement, S Tigga, K Jacob, K Balasubramanian

{"title":"Novel molecular hybrid geometric-harmonic-Zagreb degree based descriptors and their efficacy in QSPR studies of polycyclic aromatic hydrocarbons.","authors":"M Arockiaraj, D Paul, J Clement, S Tigga, K Jacob, K Balasubramanian","doi":"10.1080/1062936X.2023.2239149","DOIUrl":"10.1080/1062936X.2023.2239149","url":null,"abstract":"The physicochemical characteristics of polycyclic aromatic compounds critical to environmental modelling such as octanol partition coefficients, solubility, lipophilicity, polarity and several equilibrium constants are functions of their underlying molecular structures, prompting the development of mathematical models to predict such characteristics for which experimental results are difficult to obtain. We propose twelve novel descriptors derived from geometric, harmonic and Zagreb degree-based descriptors and then test the effectiveness of these descriptors on a data set consisting of 55 benzenoid hydrocarbons of environmental importance. Our computations show that the proposed descriptors have a good linear correlation and predictive power when compared to the degree and distance type descriptors. We have also derived the QSPR expressions for four properties of a large series of polycyclic aromatics arising from circumscribing coronenes and show that a scaling factor can be deduced to derive physicochemical properties of such series up to 2D graphene sheets.","PeriodicalId":21446,"journal":{"name":"SAR and QSAR in Environmental Research","volume":"34 7","pages":"569-589"},"PeriodicalIF":3.0,"publicationDate":"2023-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10005223","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Synthesis, biological evaluation and in silico studies of novel thiadiazole-hydrazone derivatives for carbonic anhydrase inhibitory and anticancer activities. 具有碳酸酐酶抑制和抗癌活性的新型噻二唑腙衍生物的合成、生物学评价和计算机模拟研究。

IF 3 3区环境科学与生态学

SAR and QSAR in Environmental Research Pub Date : 2023-07-01 Epub Date: 2023-08-04 DOI: 10.1080/1062936X.2023.2240698

H E Bostancı, U A Çevik, R Kapavarapu, Y C Güldiken, Z D Ş Inan, Ö Ö Güler, T K Uysal, A Uytun, F N Çetin, Y Özkay, Z A Kaplancıklı

{"title":"Synthesis, biological evaluation and in silico studies of novel thiadiazole-hydrazone derivatives for carbonic anhydrase inhibitory and anticancer activities.","authors":"H E Bostancı, U A Çevik, R Kapavarapu, Y C Güldiken, Z D Ş Inan, Ö Ö Güler, T K Uysal, A Uytun, F N Çetin, Y Özkay, Z A Kaplancıklı","doi":"10.1080/1062936X.2023.2240698","DOIUrl":"10.1080/1062936X.2023.2240698","url":null,"abstract":"Thiadiazole and hydrazone derivatives (5a-5i) were synthesized and their chemical structures were verified and described by 1H NMR, 13C NMR, and HRMS spectra. Three cancer cell lines (MCF-7, MDA, and HT-29) and one healthy cell line (L929) were used to test the cytotoxicity activity of synthesized compounds as well as their inhibitory activity against carbonic anhydrase I, II and IX isoenzymes. Compound 5d (29.74 µM) had a high inhibitory effect on hCA I and compound 5b (23.18 µM) had a high inhibitory effect on hCA II. Furthermore, compound 5i was found to be the most potent against CA IX. Compounds 5a-5i, 5b and 5i showed the highest anticancer effect against MCF-7 cell line with an IC50 value of 9.19 and 23.50 µM, and compound 5d showed the highest anticancer effect against MDA cell line with an IC50 value of 10.43 µM. The presence of fluoro substituent in the o-position of the phenyl ring increases the effect on hCA II, while the methoxy group in the o-position of the phenyl ring increases the activity on hCA I as well as increase the anticancer activity. Cell death induction was evaluated by Annexin V assay and it was determined that these compounds cause cell death by apoptosis. Molecular docking was performed for compounds 5b and 5d to understand their biological interactions. The physical and ADME properties of compounds 5b and 5d were evaluated using SwissADME.","PeriodicalId":21446,"journal":{"name":"SAR and QSAR in Environmental Research","volume":"34 7","pages":"543-567"},"PeriodicalIF":3.0,"publicationDate":"2023-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10323363","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Optimal selection of learning data for highly accurate QSAR prediction of chemical biodegradability: a machine learning-based approach. 学习数据的优化选择用于化学生物降解性的高精度QSAR预测：一种基于机器学习的方法。

IF 3 3区环境科学与生态学

SAR and QSAR in Environmental Research Pub Date : 2023-07-01 Epub Date: 2023-09-07 DOI: 10.1080/1062936X.2023.2251889

K Takeda, K Takeuchi, Y Sakuratani, K Kimbara

{"title":"Optimal selection of learning data for highly accurate QSAR prediction of chemical biodegradability: a machine learning-based approach.","authors":"K Takeda, K Takeuchi, Y Sakuratani, K Kimbara","doi":"10.1080/1062936X.2023.2251889","DOIUrl":"10.1080/1062936X.2023.2251889","url":null,"abstract":"Prior to the manufacture of new chemicals, regulations mandate a thorough review of the chemicals under risk management. This review involves evaluating their effects on the environment and human health. To assess these effects, a review report that conforms to the OECD Test Guidelines must be submitted to the regulatory body. One of the essential components of the report is an assessment of the biodegradability of chemicals in the environment. In addition to conventional methods, quantitative structure-activity relationship (QSAR) models have been developed to predict the properties of chemicals based on their structural features. Although a greater number of chemicals in the learning set may enhance the prediction accuracy, it may also lead to a decrease in accuracy due to the mixing of different structural features and properties of the chemicals. To improve the prediction performance, it is recommended to use only the appropriate data for biodegradability prediction as a training set. In this study, we propose a novel approach for the optimal selection of training set that enables a highly accurate prediction of the biodegradability of chemicals by QSAR. Our findings indicate that the proposed method effectively reduces the root mean squared error and improves the prediction accuracy.","PeriodicalId":21446,"journal":{"name":"SAR and QSAR in Environmental Research","volume":"34 9","pages":"729-743"},"PeriodicalIF":3.0,"publicationDate":"2023-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10578224","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Exploring the Traditional Chinese Medicine (TCM) database chemical space to target I7L protease from monkeypox virus using molecular screening and simulation approaches. 利用分子筛选和模拟方法，探索中药数据库化学空间，靶向猴痘病毒I7L蛋白酶。

IF 2.3 3区环境科学与生态学

SAR and QSAR in Environmental Research Pub Date : 2023-07-01 Epub Date: 2023-09-07 DOI: 10.1080/1062936X.2023.2250723

A Khan, M Shahab, F Nasir, Y Waheed, A Alshammari, A Mohammad, G Zichen, R Li, D Q Wei

{"title":"Exploring the Traditional Chinese Medicine (TCM) database chemical space to target I7L protease from monkeypox virus using molecular screening and simulation approaches.","authors":"A Khan, M Shahab, F Nasir, Y Waheed, A Alshammari, A Mohammad, G Zichen, R Li, D Q Wei","doi":"10.1080/1062936X.2023.2250723","DOIUrl":"10.1080/1062936X.2023.2250723","url":null,"abstract":"In the current study, we used molecular screening and simulation approaches to target I7L protease from monkeypox virus (mpox) from the Traditional Chinese Medicines (TCM) database. Using molecular screening, only four hits TCM27763, TCM33057, TCM34450 and TCM31564 demonstrated better pharmacological potential than TTP6171 (control). Binding of these molecules targeted Trp168, Asn171, Arg196, Cys237, Ser240, Trp242, Glu325, Ser326, and Cys328 residues and may affect the function of I7L protease in in vitro assay. Moreover, molecular simulation revealed stable dynamics, tighter structural packing and less flexible behaviour for all the complexes. We further reported that the average hydrogen bonds in TCM27763, TCM33057, TCM34450 and TCM31564I7L complexes remained higher than the control drug. Finally, the BF energy results revealed -62.60 ± 0.65 for the controlI7L complex, for the TCM27763I7L complex -71.92 ± 0.70 kcal/mol, for the TCM33057I7L complex the BF energy was -70.94 ± 0.70 kcal/mol, for the TCM34450I7L the BF energy was -69.94 ± 0.85 kcal/mol while for the TCM31564I7L complex the BF energy was calculated to be -69.16 ± 0.80 kcal/mol. Although, we used stateoftheart computational methods, these are theoretical insights that need further experimental validation.","PeriodicalId":21446,"journal":{"name":"SAR and QSAR in Environmental Research","volume":"34 9","pages":"689-708"},"PeriodicalIF":2.3,"publicationDate":"2023-07-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"10231255","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

MDM-Pred: a freely available web application for predicting the metabolism of drug-like compounds by the gut microbiota. MDM-Pred:一个免费的网络应用程序，用于预测肠道微生物群对药物类化合物的代谢。

IF 3 3区环境科学与生态学

SAR and QSAR in Environmental Research Pub Date : 2023-05-01 DOI: 10.1080/1062936X.2023.2214375

A S Kolodnitsky, N S Ionov, A V Rudik, A A Lagunin, D A Filimonov, V V Poroikov

{"title":"MDM-Pred: a freely available web application for predicting the metabolism of drug-like compounds by the gut microbiota.","authors":"A S Kolodnitsky, N S Ionov, A V Rudik, A A Lagunin, D A Filimonov, V V Poroikov","doi":"10.1080/1062936X.2023.2214375","DOIUrl":"https://doi.org/10.1080/1062936X.2023.2214375","url":null,"abstract":"The human gut microbiota (HGM) comprises a complex population of microorganisms that significantly affect human health, including their influence on xenobiotics metabolism. Many pharmaceuticals are taken orally and thus come into contact with HGM, which can metabolize them. Therefore, it is necessary to evaluate the effect of HGM on the fate of pharmaceuticals in the organism. We have collected information about over 600 compounds from more than eighty publications. At least half of them (329 compounds) are known to be metabolized by HGM. We have used PASS (Prediction of Activity Spectra for Substances) software to build three classification SAR models for HGM-mediated drug metabolism prediction. The first model with an accuracy of prediction 0.85 estimates whether compounds will be metabolized by HGM. The second model with an average accuracy of prediction 0.92 estimates which bacterial genera are responsible for the drug metabolism. The third model with an average accuracy of prediction 0.92 estimates the biotransformation reactions during HGM-mediated drug metabolism. The created models were used to develop the freely available web application MDM-Pred (http://www.way2drug.com/mdm-pred/).","PeriodicalId":21446,"journal":{"name":"SAR and QSAR in Environmental Research","volume":"34 5","pages":"383-393"},"PeriodicalIF":3.0,"publicationDate":"2023-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9558658","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Selection of optimal validation methods for quantitative structure-activity relationships and applicability domain. 定量构效关系最优验证方法的选择及适用范围。

IF 3 3区环境科学与生态学

SAR and QSAR in Environmental Research Pub Date : 2023-05-01 DOI: 10.1080/1062936X.2023.2214871

K Héberger

{"title":"Selection of optimal validation methods for quantitative structure-activity relationships and applicability domain.","authors":"K Héberger","doi":"10.1080/1062936X.2023.2214871","DOIUrl":"https://doi.org/10.1080/1062936X.2023.2214871","url":null,"abstract":"This brief literature survey groups the (numerical) validation methods and emphasizes the contradictions and confusion considering bias, variance and predictive performance. A multicriteria decision-making analysis has been made using the sum of absolute ranking differences (SRD), illustrated with five case studies (seven examples). SRD was applied to compare external and cross-validation techniques, indicators of predictive performance, and to select optimal methods to determine the applicability domain (AD). The ordering of model validation methods was in accordance with the sayings of original authors, but they are contradictory within each other, suggesting that any variant of cross-validation can be superior or inferior to other variants depending on the algorithm, data structure and circumstances applied. A simple fivefold cross-validation proved to be superior to the Bayesian Information Criterion in the vast majority of situations. It is simply not sufficient to test a numerical validation method in one situation only, even if it is a well defined one. SRD as a preferable multicriteria decision-making algorithm is suitable for tailoring the techniques for validation, and for the optimal determination of the applicability domain according to the dataset in question.","PeriodicalId":21446,"journal":{"name":"SAR and QSAR in Environmental Research","volume":"34 5","pages":"415-434"},"PeriodicalIF":3.0,"publicationDate":"2023-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"9552328","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"环境科学与生态学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0