{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,18]],"date-time":"2026-01-18T04:59:39Z","timestamp":1768712379171,"version":"3.49.0"},"reference-count":53,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2020,8,10]],"date-time":"2020-08-10T00:00:00Z","timestamp":1597017600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springer.com\/tdm"},{"start":{"date-parts":[[2020,8,10]],"date-time":"2020-08-10T00:00:00Z","timestamp":1597017600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springer.com\/tdm"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["Netw Model Anal Health Inform Bioinforma"],"published-print":{"date-parts":[[2020,12]]},"DOI":"10.1007\/s13721-020-00261-8","type":"journal-article","created":{"date-parts":[[2020,8,10]],"date-time":"2020-08-10T22:02:44Z","timestamp":1597096964000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":3,"title":["QSAR modeling of anti-HIV activity for DAPY-like derivatives using the mixture of ligand-receptor binding information and functional group features as a new class of descriptors"],"prefix":"10.1007","volume":"9","author":[{"ORCID":"https:\/\/orcid.org\/0000-0001-8454-6067","authenticated-orcid":false,"given":"Mozhgan","family":"Beglari","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Nasser","family":"Goudarzi","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Davood","family":"Shahsavani","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Mansour","family":"Arab Chamjangali","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Rahele","family":"Dousti","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2020,8,10]]},"reference":[{"key":"261_CR1","doi-asserted-by":"publisher","first-page":"335","DOI":"10.1016\/j.compbiolchem.2016.08.003","volume":"64","author":"Z Amini","year":"2016","unstructured":"Amini Z, Fatemi MH, Gharaghani S (2016) Hybrid docking-QSAR studies of DPP-IV inhibition activities of a series of aminomethyl-piperidones. Comput Biol Chem 64:335\u2013345. https:\/\/doi.org\/10.1016\/j.compbiolchem.2016.08.003","journal-title":"Comput Biol Chem"},{"key":"261_CR2","doi-asserted-by":"publisher","first-page":"392","DOI":"10.1007\/s00044-012-0027-9","volume":"22","author":"M Arab Chamjangali","year":"2013","unstructured":"Arab Chamjangali M, Ashrafi M (2013) QSAR study of necroptosis inhibitory activities (EC 50) of [1, 2, 3] thiadiazole and thiophene derivatives using Bayesian regularized artificial neural network and calculated descriptors. Med Chem Res 22:392\u2013400. https:\/\/doi.org\/10.1007\/s00044-012-0027-9","journal-title":"Med Chem Res"},{"key":"261_CR3","doi-asserted-by":"publisher","first-page":"360","DOI":"10.1016\/j.jmgm.2007.01.005","volume":"26","author":"CM Arab Chamjangali","year":"2007","unstructured":"Arab Chamjangali CM, Beglari M, Bagherian G (2007) Prediction of cytotoxicity data (CC50) of anti-HIV 5-pheny-l-phenylamino-1H-imidazole derivatives by artificial neural network trained with Levenberg\u2013Marquardt algorithm. J Mol Gr Model 26:360\u2013367. https:\/\/doi.org\/10.1016\/j.jmgm.2007.01.005","journal-title":"J Mol Gr Model"},{"key":"261_CR4","doi-asserted-by":"publisher","first-page":"66","DOI":"10.3998\/ark.5550190.0008.f08","volume":"15","author":"R Bansal","year":"2007","unstructured":"Bansal R, Karthikeyan C, Moorthy N, Trivedi P (2007) QSAR analysis of some phthalimide analogues based inhibitors of HIV-1 integrase. ARKIVOC 15:66\u201381. https:\/\/doi.org\/10.3998\/ark.5550190.0008.f08","journal-title":"ARKIVOC"},{"key":"261_CR5","doi-asserted-by":"publisher","first-page":"2432","DOI":"10.1007\/s00044-014-1304-6","volume":"24","author":"A Batra","year":"2015","unstructured":"Batra A, Nandi S, Bagchi MC (2015) QSAR and pharmacophore modeling of indole-based C-3 pyridone compounds as HCV NS5B polymerase inhibitors utilizing computed molecular descriptors. Med Chem Res 24:2432\u20132440. https:\/\/doi.org\/10.1007\/s00044-014-1304-6","journal-title":"Med Chem Res"},{"key":"261_CR6","doi-asserted-by":"publisher","DOI":"10.1007\/s11224-020-01505-z","author":"M Beglari","year":"2020","unstructured":"Beglari M, Goudarzi N, Shahsavani D, Chamjangali MA, Mozafari Z (2020) Combination of radial distribution functions as structural descriptors with ligand-receptor interaction information in the QSAR study of some 4-anilinoquinazoline derivatives as potent EGFR inhibitors. Struct Chem. https:\/\/doi.org\/10.1007\/s11224-020-01505-z","journal-title":"Struct Chem"},{"key":"261_CR7","doi-asserted-by":"publisher","first-page":"235","DOI":"10.1093\/nar\/28.1.235","volume":"28","author":"HM Berman","year":"2000","unstructured":"Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat T, Weissig H, Shindyalov I, Bourne P (2000) Th e protein data bank. Nucleic Acids Res 28:235\u2013242. https:\/\/doi.org\/10.1093\/nar\/28.1.235","journal-title":"Nucleic Acids Res"},{"key":"261_CR8","doi-asserted-by":"publisher","first-page":"2684","DOI":"10.1039\/C4MB00307A","volume":"10","author":"S Chakraborty","year":"2014","unstructured":"Chakraborty S, Ramachandran B, Basu S (2014) Encompassing receptor flexibility in virtual screening using ensemble docking-based hybrid QSAR: discovery of novel phytochemicals for BACE1 inhibition. Mol Biosyst 10:2684\u20132692. https:\/\/doi.org\/10.1039\/C4MB00307A","journal-title":"Mol Biosyst"},{"key":"261_CR9","doi-asserted-by":"publisher","first-page":"35","DOI":"10.1016\/j.jmgm.2011.11.003","volume":"33","author":"L Chen","year":"2012","unstructured":"Chen L, Chen X (2012) Results of molecular docking as descriptors to predict human serum albumin binding affinity. J Mol Gr Model 33:35\u201343. https:\/\/doi.org\/10.1016\/j.jmgm.2011.11.003","journal-title":"J Mol Gr Model"},{"key":"261_CR10","doi-asserted-by":"publisher","first-page":"93","DOI":"10.1016\/j.jmgm.2013.10.001","volume":"46","author":"A Coi","year":"2013","unstructured":"Coi A, Bianucci AM (2013) Combining structure-and ligand-based approaches for studies of interactions between different conformations of the hERG K+ channel pore and known ligands. J Mol Gr Model 46:93\u2013104. https:\/\/doi.org\/10.1016\/j.jmgm.2013.10.001","journal-title":"J Mol Gr Model"},{"key":"261_CR12","doi-asserted-by":"publisher","first-page":"733","DOI":"10.3389\/2Ffphar.2020.00733","volume":"11","author":"W Cui","year":"2020","unstructured":"Cui W, Aouidate A, Wang S, Yu Q, Li Y, Yuan S (2020) Discovering anti-cancer drugs via computational methods. Front Pharmacol 11:733. https:\/\/doi.org\/10.3389\/2Ffphar.2020.00733","journal-title":"Front Pharmacol"},{"key":"261_CR13","doi-asserted-by":"publisher","first-page":"42717","DOI":"10.1038\/srep42717","volume":"7","author":"A Daina","year":"2017","unstructured":"Daina A, Michielin O, Zoete V (2017) SwissADME: a free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules. Sci Rep 7:42717. https:\/\/doi.org\/10.1038\/srep42717","journal-title":"Sci Rep"},{"key":"261_CR14","doi-asserted-by":"publisher","first-page":"955","DOI":"10.1007\/s00044-010-9423-1","volume":"20","author":"A Davood","year":"2011","unstructured":"Davood A, Iman M (2011) Docking and QSAR studies of \u03b2-phenylethylidenehydrazine derivatives as a Gamma-aminobutyric acid aminotransferase inhibitor. Med Chem Res 20:955\u2013961. https:\/\/doi.org\/10.1007\/s00044-010-9423-1","journal-title":"Med Chem Res"},{"key":"261_CR15","doi-asserted-by":"publisher","first-page":"75","DOI":"10.1016\/j.antiviral.2009.09.008","volume":"85","author":"M-P de B\u00e9thune","year":"2010","unstructured":"de B\u00e9thune M-P (2010) Non-nucleoside reverse transcriptase inhibitors (NNRTIs), their discovery, development, and use in the treatment of HIV-1 infection: a review of the last 20 years (1989\u20132009). Antiviral Res 85:75\u201390. https:\/\/doi.org\/10.1016\/j.antiviral.2009.09.008","journal-title":"Antiviral Res"},{"key":"261_CR16","doi-asserted-by":"publisher","first-page":"1327","DOI":"10.1007\/s00044-013-0733-y","volume":"23","author":"M Ebrahimi","year":"2014","unstructured":"Ebrahimi M, Khayamian T (2014) Interactions of G-quadruplex DNA binding site with berberine derivatives and construct a structure-based QSAR using docking descriptors. Med Chem Res 23:1327\u20131339. https:\/\/doi.org\/10.1007\/s00044-013-0733-y","journal-title":"Med Chem Res"},{"key":"261_CR17","doi-asserted-by":"publisher","first-page":"2043","DOI":"10.1590\/S0103-50532012005000082","volume":"23","author":"M Ebrahimi","year":"2012","unstructured":"Ebrahimi M, Khayamian T, Gharaghani S (2012) Interactions between activin-like kinase 5 (ALK5) receptor and its inhibitors and the construction of a docking descriptor-based QSAR model. J Braz Chem Soc 23:2043\u20132092. https:\/\/doi.org\/10.1590\/S0103-50532012005000082","journal-title":"J Braz Chem Soc"},{"key":"261_CR18","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1186\/s13321-015-0067-5","volume":"7","author":"WP Feinstein","year":"2015","unstructured":"Feinstein WP, Brylinski M (2015) Calculating an optimal box size for ligand docking and virtual screening against experimental and predicted binding pockets. J Cheminform 7:1\u201310. https:\/\/doi.org\/10.1186\/s13321-015-0067-5","journal-title":"J Cheminform"},{"key":"261_CR19","doi-asserted-by":"publisher","first-page":"125","DOI":"10.1186\/1471-2105-11-125","volume":"11","author":"A Garg","year":"2010","unstructured":"Garg A, Tewari R, Raghava GP (2010) K i DoQ: using docking based energy scores to develop ligand based model for predicting antibacterials. BMC Bioinform 11:125\u2013137. https:\/\/doi.org\/10.1186\/1471-2105-11-125","journal-title":"BMC Bioinform"},{"key":"261_CR20","doi-asserted-by":"publisher","first-page":"773","DOI":"10.1080\/1062936X.2013.792877","volume":"24","author":"S Gharaghani","year":"2013","unstructured":"Gharaghani S, Khayamian T, Ebrahimi M (2013) Molecular dynamics simulation study and molecular docking descriptors in structure-based QSAR on acetylcholinesterase (AChE) inhibitors. SAR QSAR Environ Res 24:773\u2013794. https:\/\/doi.org\/10.1080\/1062936X.2013.792877","journal-title":"SAR QSAR Environ Res"},{"key":"261_CR21","doi-asserted-by":"publisher","first-page":"15119","DOI":"10.1073\/pnas.0902778106","volume":"106","author":"R Godawat","year":"2009","unstructured":"Godawat R, Jamadagni SN, Garde S (2009) Characterizing hydrophobicity of interfaces by using cavity formation, solute binding, and water correlations. Proc Natl Acad Sci 106:15119\u201315124. https:\/\/doi.org\/10.1073\/pnas.0902778106","journal-title":"Proc Natl Acad Sci"},{"key":"261_CR22","doi-asserted-by":"publisher","first-page":"269","DOI":"10.1016\/S1093-3263(01)00123-1","volume":"20","author":"A Golbraikh","year":"2002","unstructured":"Golbraikh A, Tropsha A (2002) Beware of q2! J Mol Gr Model 20:269\u2013276. https:\/\/doi.org\/10.1016\/S1093-3263(01)00123-1","journal-title":"J Mol Gr Model"},{"key":"261_CR23","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1002\/(SICI)1099-1352(199601)9:1<1::AID-JMR241>3.0.CO;2-6","volume":"9","author":"DS Goodsell","year":"1996","unstructured":"Goodsell DS, Morris GM, Olson AJ (1996) Automated docking of flexible ligands: applications of AutoDock. J Mol Recognit 9:1\u20135. https:\/\/doi.org\/10.1002\/(SICI)1099-1352(199601)9:1<1:AID-JMR241>3.0.CO;2-6","journal-title":"J Mol Recognit"},{"key":"261_CR24","doi-asserted-by":"publisher","first-page":"1127","DOI":"10.1021\/acs.jcim.6b00088","volume":"56","author":"P Gramatica","year":"2016","unstructured":"Gramatica P, Sangion A (2016) A historical excursus on the statistical validation parameters for QSAR models: a clarification concerning metrics and terminology. J Chem Inf Model 56:1127\u20131131. https:\/\/doi.org\/10.1021\/acs.jcim.6b00088","journal-title":"J Chem Inf Model"},{"key":"261_CR25","doi-asserted-by":"publisher","first-page":"754","DOI":"10.1016\/j.ejmech.2015.01.042","volume":"92","author":"B Huang","year":"2015","unstructured":"Huang B, Li C, Chen W, Liu T, Yu M, Fu L, Sun Y, Liu H, De Clercq E, Pannecouque C (2015a) Fused heterocycles bearing bridgehead nitrogen as potent HIV-1 NNRTIs. Part 3: optimization of [1, 2, 4] triazolo[1, 5-a] pyrimidine core via structure-based and physicochemical property-driven approaches. Eur J Med Chem 92:754\u2013765. https:\/\/doi.org\/10.1016\/j.ejmech.2015.01.042","journal-title":"Eur J Med Chem"},{"key":"261_CR26","doi-asserted-by":"publisher","first-page":"330","DOI":"10.1016\/j.ejmech.2015.02.022","volume":"93","author":"B Huang","year":"2015","unstructured":"Huang B, Liang X, Li C, Chen W, Liu T, Li X, Sun Y, Fu L, Liu H, De Clercq E (2015b) Fused heterocycles bearing bridgehead nitrogen as potent HIV-1 NNRTIs. Part 4: design, synthesis and biological evaluation of novel imidazo [1, 2-a] pyrazines. Eur J Med Chem 93:330\u2013337. https:\/\/doi.org\/10.1016\/j.ejmech.2015.02.022","journal-title":"Eur J Med Chem"},{"key":"261_CR27","unstructured":"HyperChem(TM) Professional 8.0, Hypercube, Inc., Florida. http:\/\/www.hyper.com\/"},{"key":"261_CR11","unstructured":"IBM Corp (2017) IBM SPSS Statistics for Windows, Version 25.0. Armonk, NY: IBM Corp."},{"key":"261_CR28","doi-asserted-by":"publisher","first-page":"22","DOI":"10.1186\/2191-2858-2-22","volume":"2","author":"SV Jain","year":"2012","unstructured":"Jain SV, Ghate M, Bhadoriya KS, Bari SB, Chaudhari A, Borse JS (2012) 2D, 3D-QSAR and docking studies of 1, 2, 3-thiadiazole thioacetanilides analogues as potent HIV-1 non-nucleoside reverse transcriptase inhibitors. Org Med Chem Lett 2:22. https:\/\/doi.org\/10.1186\/2191-2858-2-22","journal-title":"Org Med Chem Lett"},{"key":"261_CR29","doi-asserted-by":"publisher","first-page":"647","DOI":"10.4155\/fmc.10.6","volume":"2","author":"P Kuki\u0107","year":"2010","unstructured":"Kuki\u0107 P, Nielsen JE (2010) Electrostatics in proteins and protein\u2013ligand complexes. Future Med Chem 2:647\u2013666. https:\/\/doi.org\/10.4155\/fmc.10.6","journal-title":"Future Med Chem"},{"key":"261_CR30","doi-asserted-by":"publisher","first-page":"2694","DOI":"10.3762\/bjoc.12.267","volume":"12","author":"SP Leelananda","year":"2016","unstructured":"Leelananda SP, Lindert S (2016) Computational methods in drug discovery. Beilstein J Org Chem 12:2694\u20132718. https:\/\/doi.org\/10.3762\/bjoc.12.267","journal-title":"Beilstein J Org Chem"},{"key":"261_CR31","doi-asserted-by":"publisher","first-page":"1375","DOI":"10.3390\/molecules25061375","volume":"25","author":"X Lin","year":"2020","unstructured":"Lin X, Li X, Lin X (2020) A review on applications of computational methods in drug screening and design. Molecules 25:1375. https:\/\/doi.org\/10.3390\/molecules25061375","journal-title":"Molecules"},{"key":"261_CR32","unstructured":"MATLAB and Statistics Toolbox Release (2015a) The MathWorks, Inc., Natick, Massachusetts, USA. http:\/\/www.mathworks.com\/"},{"key":"261_CR33","doi-asserted-by":"publisher","first-page":"573","DOI":"10.1177\/039463201402700413","volume":"27","author":"M Matossian","year":"2014","unstructured":"Matossian M, Vangelderen C, Papagerakis P, Zheng L, Wolf G, Papagerakis S (2014) In silico modeling of the molecular interactions of antacid medication with the endothelium: novel therapeutic implications in head and neck carcinomas. Int J Immunopathol Pharmacol 27:573\u2013583. https:\/\/doi.org\/10.1177\/039463201402700413","journal-title":"Int J Immunopathol Pharmacol"},{"key":"261_CR34","doi-asserted-by":"publisher","first-page":"1639","DOI":"10.1002\/(SICI)1096-987X(19981115)19:14<1639::AID-JCC10>3.0.CO;2-B","volume":"19","author":"GM Morris","year":"1998","unstructured":"Morris GM, Goodsell DS, Halliday RS, Huey R, Hart WE, Belew RK, Olson AJ (1998) Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function. J Comput Chem 19:1639\u20131662. https:\/\/doi.org\/10.1002\/(SICI)1096-987X(19981115)19:14<1639:AID-JCC10>3.0.CO;2-B","journal-title":"J Comput Chem"},{"key":"261_CR35","doi-asserted-by":"publisher","first-page":"240","DOI":"10.15406\/japlr.2018.07.00232","volume":"7","author":"U Muhammad","year":"2018","unstructured":"Muhammad U, Uzairu A, Ebuka AD (2018) Review on: quantitative structure activity relationship (QSAR) modeling. J Anal Pharm Res 7:240\u2013242. https:\/\/doi.org\/10.15406\/japlr.2018.07.00232","journal-title":"J Anal Pharm Res"},{"key":"261_CR36","doi-asserted-by":"publisher","first-page":"54","DOI":"10.1111\/imr.12066","volume":"254","author":"AA Okoye","year":"2013","unstructured":"Okoye AA, Picker LJ (2013) CD 4+ T-cell depletion in HIV infection: mechanisms of immunological failure. Immunol Rev 254:54\u201364. https:\/\/doi.org\/10.1111\/imr.12066","journal-title":"Immunol Rev"},{"key":"261_CR37","doi-asserted-by":"publisher","first-page":"844","DOI":"10.3109\/14756361003757893","volume":"25","author":"E Pourbasheer","year":"2010","unstructured":"Pourbasheer E, Riahi S, Ganjali MR, Norouzi P (2010) Quantitative structure\u2013activity relationship (QSAR) study of interleukin-1 receptor associated kinase 4 (IRAK-4) inhibitor activity by the genetic algorithm and multiple linear regression (GA-MLR) method. J Enzyme Inhib Med Chem 25:844\u2013853. https:\/\/doi.org\/10.3109\/14756361003757893","journal-title":"J Enzyme Inhib Med Chem"},{"key":"261_CR38","doi-asserted-by":"publisher","first-page":"35","DOI":"10.2174\/1573409913666170426154045","volume":"14","author":"Y Rasouli","year":"2018","unstructured":"Rasouli Y, Davood A (2018) Hybrid Docking-QSAR studies of 1, 4-dihydropyridine-3, 5-dicarboxamides as potential antitubercular agents. Curr Comput Aided Drug Des 14:35\u201353. https:\/\/doi.org\/10.2174\/1573409913666170426154045","journal-title":"Curr Comput Aided Drug Des"},{"key":"261_CR39","doi-asserted-by":"publisher","first-page":"129","DOI":"10.1016\/j.jmgm.2018.11.019","volume":"87","author":"H Safarizadeh","year":"2019","unstructured":"Safarizadeh H, Garkani-Nejad Z (2019) Molecular docking, molecular dynamics simulations and QSAR studies on some of 2-arylethenylquinoline derivatives for inhibition of Alzheimer\u2019s amyloid-beta aggregation: insight into mechanism of interactions and parameters for design of new inhibitors. J Mol Gr Model 87:129\u2013143. https:\/\/doi.org\/10.1016\/j.jmgm.2018.11.019","journal-title":"J Mol Gr Model"},{"key":"261_CR40","doi-asserted-by":"publisher","first-page":"13262","DOI":"10.1039\/C4CP01280A","volume":"16","author":"N Sagawa","year":"2014","unstructured":"Sagawa N, Shikata T (2014) Are all polar molecules hydrophilic? Hydration numbers of nitro compounds and nitriles in aqueous solution. PCCP 16:13262\u201313270. https:\/\/doi.org\/10.1039\/C4CP01280A","journal-title":"PCCP"},{"key":"261_CR41","doi-asserted-by":"publisher","first-page":"1","DOI":"10.3390\/molecules21010001","volume":"21","author":"ES Salmina","year":"2016","unstructured":"Salmina ES, Haider N, Tetko IV (2016) Extended functional groups (EFG): an efficient set for chemical characterization and structure-activity relationship studies of chemical compounds. Molecules 21:1. https:\/\/doi.org\/10.3390\/molecules21010001","journal-title":"Molecules"},{"key":"261_CR42","doi-asserted-by":"publisher","first-page":"847","DOI":"10.1590\/0074-02760150239","volume":"110","author":"LH Santos","year":"2015","unstructured":"Santos LH, Ferreira RS, Caffarena ER (2015) Computational drug design strategies applied to the modelling of human immunodeficiency virus-1 reverse transcriptase inhibitors. Mem Inst Oswaldo Cruz 110:847\u2013864. https:\/\/doi.org\/10.1590\/0074-02760150239","journal-title":"Mem Inst Oswaldo Cruz"},{"key":"261_CR43","doi-asserted-by":"publisher","first-page":"1572","DOI":"10.1016\/j.ejmech.2009.12.066","volume":"45","author":"M Shahlaei","year":"2010","unstructured":"Shahlaei M, Fassihi A, Saghaie L (2010) Application of PC-ANN and PC-LS-SVM in QSAR of CCR1 antagonist compounds: a comparative study. Eur J Med Chem 45:1572\u20131582. https:\/\/doi.org\/10.1016\/j.ejmech.2009.12.066","journal-title":"Eur J Med Chem"},{"key":"261_CR44","doi-asserted-by":"publisher","first-page":"31","DOI":"10.1016\/j.chemolab.2017.02.006","volume":"163","author":"R Sheikhpour","year":"2017","unstructured":"Sheikhpour R, Sarram MA, Gharaghani S (2017) Constraint score for semi-supervised feature selection in ligand-and receptor-based QSAR on serine\/threonine-protein kinase PLK3 inhibitors. Chemometr Intell Lab Syst 163:31\u201340. https:\/\/doi.org\/10.1016\/j.chemolab.2017.02.006","journal-title":"Chemometr Intell Lab Syst"},{"key":"261_CR45","doi-asserted-by":"publisher","first-page":"42459","DOI":"10.1039\/C9RA06929A","volume":"9","author":"N Singh","year":"2019","unstructured":"Singh N, Adlakha N (2019) Three dimensional coupled reaction\u2013diffusion modeling of calcium and inositol 1,4,5-trisphosphate dynamics in cardiomyocytes. RSC Adv 9:42459\u201342469. https:\/\/doi.org\/10.1039\/C9RA06929A","journal-title":"RSC Adv"},{"key":"261_CR46","doi-asserted-by":"publisher","first-page":"5","DOI":"10.1186\/1471-2210-11-5","volume":"11","author":"D Singla","year":"2011","unstructured":"Singla D, Anurag M, Dash D, Raghava GP (2011) A web server for predicting inhibitors against bacterial target GlmU protein. BMC Pharmacol 11:5\u201313. https:\/\/doi.org\/10.1186\/1471-2210-11-5","journal-title":"BMC Pharmacol"},{"key":"261_CR47","doi-asserted-by":"publisher","first-page":"2052","DOI":"10.1016\/j.bmc.2014.02.029","volume":"22","author":"Y Tian","year":"2014","unstructured":"Tian Y, Du D, Rai D, Wang L, Liu H, Zhan P, De Clercq E, Pannecouque C, Liu X (2014) Fused heterocyclic compounds bearing bridgehead nitrogen as potent HIV-1 NNRTIs. Part 1: design, synthesis and biological evaluation of novel 5, 7-disubstituted pyrazolo [1, 5-a] pyrimidine derivatives. Biorg Med Chem 22:2052\u20132059. https:\/\/doi.org\/10.1016\/j.bmc.2014.02.029","journal-title":"Biorg Med Chem"},{"key":"261_CR48","volume-title":"DRAGON 5.5 for Windows","author":"R Todeschini","year":"2008","unstructured":"Todeschini R, Consonni V, Mauri A, Pavan M (2008) DRAGON 5.5 for Windows. Talete srl, Milan"},{"key":"261_CR49","doi-asserted-by":"publisher","first-page":"69","DOI":"10.1002\/qsar.200390007","volume":"22","author":"A Tropsha","year":"2003","unstructured":"Tropsha A, Gramatica P, Gombar VK (2003) The importance of being earnest: validation is the absolute essential for successful application and interpretation of QSPR models. QSAR Comb Sci 22:69\u201377. https:\/\/doi.org\/10.1002\/qsar.200390007","journal-title":"QSAR Comb Sci"},{"key":"261_CR50","unstructured":"Viewer Lite version 5.0. Accelrys, Inc., San Diego, CA. http:\/\/www.accelrys.com\/"},{"key":"261_CR51","doi-asserted-by":"publisher","first-page":"293","DOI":"10.1016\/j.ejmech.2014.07.104","volume":"85","author":"L Wang","year":"2014","unstructured":"Wang L, Tian Y, Chen W, Liu H, Zhan P, Li D, Liu H, De Clercq E, Pannecouque C, Liu X (2014) Fused heterocycles bearing bridgehead nitrogen as potent HIV-1 NNRTIs. Part 2: Discovery of novel [1, 2, 4] Triazolo [1, 5-a] pyrimidines using a structure-guided core-refining approach. Eur J Med Chem 85:293\u2013303. https:\/\/doi.org\/10.1016\/j.ejmech.2014.07.104","journal-title":"Eur J Med Chem"},{"key":"261_CR52","doi-asserted-by":"publisher","first-page":"538","DOI":"10.1016\/j.bmc.2013.10.053","volume":"22","author":"F Zheng","year":"2014","unstructured":"Zheng F, Zhan M, Huang X, Hameed MDMA, Zhan C-G (2014) Modeling in vitro inhibition of butyrylcholinesterase using molecular docking, multi-linear regression and artificial neural network approaches. Biorg Med Chem 22:538\u2013549. https:\/\/doi.org\/10.1016\/j.bmc.2013.10.053","journal-title":"Biorg Med Chem"},{"key":"261_CR53","doi-asserted-by":"publisher","first-page":"4202","DOI":"10.1021\/jf9038953","volume":"58","author":"Q Zhou","year":"2010","unstructured":"Zhou Q, Zhang N, Zhang C, Huang L, Niu Y, Zhang Y, Liu W (2010) Molecular mechanism of enantioselective inhibition of acetolactate synthase by imazethapyr enantiomers. J Agric Food Chem 58:4202\u20134206. https:\/\/doi.org\/10.1021\/jf9038953","journal-title":"J Agric Food Chem"}],"container-title":["Network Modeling Analysis in Health Informatics and Bioinformatics"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s13721-020-00261-8.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s13721-020-00261-8\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s13721-020-00261-8.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2021,8,10]],"date-time":"2021-08-10T00:15:14Z","timestamp":1628554514000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s13721-020-00261-8"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2020,8,10]]},"references-count":53,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2020,12]]}},"alternative-id":["261"],"URL":"https:\/\/doi.org\/10.1007\/s13721-020-00261-8","relation":{},"ISSN":["2192-6662","2192-6670"],"issn-type":[{"value":"2192-6662","type":"print"},{"value":"2192-6670","type":"electronic"}],"subject":[],"published":{"date-parts":[[2020,8,10]]},"assertion":[{"value":"3 April 2020","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"14 July 2020","order":2,"name":"revised","label":"Revised","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"27 July 2020","order":3,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"10 August 2020","order":4,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Compliance with ethical standards"}},{"value":"The authors declare that they have no known competing for financial interests or personal relationships that could have appeared to influence the work reported in this paper.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Conflict of interest"}}],"article-number":"59"}}