{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,2,22]],"date-time":"2026-02-22T16:05:54Z","timestamp":1771776354607,"version":"3.50.1"},"reference-count":55,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2025,7,5]],"date-time":"2025-07-05T00:00:00Z","timestamp":1751673600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2025,7,5]],"date-time":"2025-07-05T00:00:00Z","timestamp":1751673600000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["Mol Divers"],"published-print":{"date-parts":[[2026,2]]},"DOI":"10.1007\/s11030-025-11277-5","type":"journal-article","created":{"date-parts":[[2025,7,5]],"date-time":"2025-07-05T11:57:53Z","timestamp":1751716673000},"page":"1425-1442","update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Design of inhibitors to Klebsiella pneumoniae aspartate semialdehyde dehydrogenase towards hospital-acquired infections"],"prefix":"10.1007","volume":"30","author":[{"given":"Adrija","family":"Banerjee","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Gatta K. R. S.","family":"Naresh","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Lalitha","family":"Guruprasad","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"297","published-online":{"date-parts":[[2025,7,5]]},"reference":[{"key":"11277_CR1","unstructured":"F. Monegro A, Muppidi V, Regunath H (2023) Hospital-acquired infections."},{"issue":"17","key":"11277_CR2","doi-asserted-by":"publisher","first-page":"4601","DOI":"10.1080\/07391102.2018.1556737","volume":"37","author":"K Malathi","year":"2019","unstructured":"Malathi K, Anbarasu A, Ramaiah S (2019) Identification of potential inhibitors for Klebsiella pneumoniae carbapenemase-3: a molecular docking and dynamics study. J Biomol Struct Dyn 37(17):4601\u20134613. https:\/\/doi.org\/10.1080\/07391102.2018.1556737","journal-title":"J Biomol Struct Dyn"},{"key":"11277_CR3","doi-asserted-by":"publisher","DOI":"10.3389\/fpubh.2023.1087407","author":"ZW Taye","year":"2023","unstructured":"Taye ZW, Abebil YA, Akalu TY, Tessema GM, Taye EB (2023) Incidence and determinants of nosocomial infection among hospital admitted adult chronic disease patients in University of Gondar Comprehensive Specialized Hospital, North-West Ethiopia, 2016\u20132020. Front Public Health. https:\/\/doi.org\/10.3389\/fpubh.2023.1087407","journal-title":"Front Public Health"},{"key":"11277_CR4","doi-asserted-by":"publisher","DOI":"10.3998\/ujph.2307","author":"C Balusu","year":"2022","unstructured":"Balusu C (2022) Addressing the prevalence of healthcare-associated infections in India. Undergrad J Publ Health. https:\/\/doi.org\/10.3998\/ujph.2307","journal-title":"Undergrad J Publ Health"},{"issue":"2","key":"11277_CR5","doi-asserted-by":"publisher","first-page":"63","DOI":"10.1093\/bfgp\/elab038","volume":"21","author":"S Ali","year":"2022","unstructured":"Ali S, Alam M, Hasan GM, Hassan MI (2022) Potential therapeutic targets of Klebsiella pneumoniae: a multi-omics review perspective. Brief Funct Genomics 21(2):63\u201377. https:\/\/doi.org\/10.1093\/bfgp\/elab038","journal-title":"Brief Funct Genomics"},{"issue":"5","key":"11277_CR6","doi-asserted-by":"publisher","first-page":"339","DOI":"10.1021\/ar000057q","volume":"34","author":"RE Viola","year":"2001","unstructured":"Viola RE (2001) The central enzymes of the aspartate family of amino acid biosynthesis. Acc Chem Res 34(5):339\u2013349. https:\/\/doi.org\/10.1021\/ar000057q","journal-title":"Acc Chem Res"},{"key":"11277_CR7","first-page":"49","volume-title":"Bisswanger H","author":"GN Cohen","year":"1980","unstructured":"Cohen GN, Dautry-Varsat A (1980) Multifunctional proteins. In: Schmincke-Ott E (ed) Bisswanger H. Wiley, New York, pp 49\u2013121"},{"issue":"19","key":"11277_CR8","doi-asserted-by":"publisher","first-page":"5505","DOI":"10.1128\/jb.182.19.5505-5512.2000","volume":"182","author":"M Paidhungat","year":"2000","unstructured":"Paidhungat M, Setlow B, Driks A, Setlow P (2000) Characterization of spores of Bacillus subtilis which lack dipicolinic acid. J Bacteriol 182(19):5505\u20135512. https:\/\/doi.org\/10.1128\/jb.182.19.5505-5512.2000","journal-title":"J Bacteriol"},{"issue":"22","key":"11277_CR9","doi-asserted-by":"publisher","first-page":"6496","DOI":"10.1128\/jb.178.22.6496-6507.1996","volume":"178","author":"MS Pavelka Jr","year":"1996","unstructured":"Pavelka MS Jr, Jacobs WR Jr (1996) Biosynthesis of diaminopimelate, the precursor of lysine and a component of peptidoglycan, is an essential function of Mycobacterium smegmatis. J Bacteriol 178(22):6496\u20136507. https:\/\/doi.org\/10.1128\/jb.178.22.6496-6507.1996","journal-title":"J Bacteriol"},{"issue":"41","key":"11277_CR10","doi-asserted-by":"publisher","first-page":"31031","DOI":"10.1074\/jbc.M605926200","volume":"281","author":"CR Faehnle","year":"2006","unstructured":"Faehnle CR, Le Coq J, Liu X, Viola RE (2006) Examination of key intermediates in the catalytic cycle of aspartate-\u03b2-semialdehyde dehydrogenase from a Gram-positive infectious bacteria. J Biol Chem 281(41):31031\u201331040. https:\/\/doi.org\/10.1074\/jbc.M605926200","journal-title":"J Biol Chem"},{"issue":"1","key":"11277_CR11","doi-asserted-by":"publisher","first-page":"128","DOI":"10.1111\/j.1747-0285.2011.01267.x","volume":"79","author":"AG Pavlovsky","year":"2012","unstructured":"Pavlovsky AG, Liu X, Faehnle CR, Potente N, Viola RE (2012) Structural characterization of inhibitors with selectivity against members of a homologous enzyme family. Chem Biol Drug Des 79(1):128\u2013136. https:\/\/doi.org\/10.1111\/j.1747-0285.2011.01267.x","journal-title":"Chem Biol Drug Des"},{"issue":"5","key":"11277_CR12","doi-asserted-by":"publisher","first-page":"1082","DOI":"10.1080\/07391102.2014.929535","volume":"33","author":"R Kumar","year":"2015","unstructured":"Kumar R, Garg P, Bharatam PV (2015) Shape-based virtual screening, docking, and molecular dynamics simulations to identify Mtb -ASADH inhibitors. J Biomol Struct Dyn 33(5):1082\u20131093. https:\/\/doi.org\/10.1080\/07391102.2014.929535","journal-title":"J Biomol Struct Dyn"},{"issue":"12","key":"11277_CR13","doi-asserted-by":"publisher","first-page":"3244","DOI":"10.1107\/S1399004714023979","volume":"70","author":"AG Pavlovsky","year":"2014","unstructured":"Pavlovsky AG, Thangavelu B, Bhansali P, Viola RE (2014) A cautionary tale of structure-guided inhibitor development against an essential enzyme in the aspartate-biosynthetic pathway. Acta Crystallogr D 70(12):3244\u20133252. https:\/\/doi.org\/10.1107\/S1399004714023979","journal-title":"Acta Crystallogr D"},{"issue":"48","key":"11277_CR14","doi-asserted-by":"publisher","first-page":"14475","DOI":"10.1021\/bi015713o","volume":"40","author":"A Hadfield","year":"2001","unstructured":"Hadfield A, Shammas C, Kryger G, Ringe D, Petsko GA, Ouyang J, Viola RE (2001) Active site analysis of the potential antimicrobial target aspartate semialdehyde dehydrogenase. Biochem 40(48):14475\u201314483. https:\/\/doi.org\/10.1021\/bi015713o","journal-title":"Biochem"},{"issue":"6","key":"11277_CR15","doi-asserted-by":"publisher","first-page":"736","DOI":"10.1002\/ddr.2168","volume":"81","author":"GP Dahal","year":"2020","unstructured":"Dahal GP, Launder D, McKeone KMM, Hunter JP, Conti HR, Viola RE (2020) Aspartate semialdehyde dehydrogenase inhibition suppresses the growth of the pathogenic fungus Candida albicans. Drug Dev Res 81(6):736\u2013744. https:\/\/doi.org\/10.1002\/ddr.2168","journal-title":"Drug Dev Res"},{"issue":"8","key":"11277_CR16","doi-asserted-by":"publisher","first-page":"1388","DOI":"10.1107\/S0907444904012971","volume":"60","author":"J Blanco","year":"2004","unstructured":"Blanco J, Moore RA, Faehnle CR, Coe DM, Viola RE (2004) The role of substrate-binding groups in the mechanism of aspartate-\u03b2-semialdehyde dehydrogenase. Acta Crystallogr D 60(8):1388\u20131395. https:\/\/doi.org\/10.1107\/S0907444904012971","journal-title":"Acta Crystallogr D"},{"issue":"2","key":"11277_CR17","doi-asserted-by":"publisher","first-page":"584","DOI":"10.1016\/0003-9861(78)90204-7","volume":"185","author":"FC Bernstein","year":"1978","unstructured":"Bernstein FC, Koetzle TF, Williams GJB, Meyer EF, Brice MD, Rodgers JR, Kennard O, Shimanouchi T, Tasumi M (1978) The protein data bank: A computer-based archival file for macromolecular structures. Arch Biochem Biophys 185(2):584\u2013591. https:\/\/doi.org\/10.1016\/0003-9861(78)90204-7","journal-title":"Arch Biochem Biophys"},{"key":"11277_CR18","doi-asserted-by":"publisher","first-page":"5.6.1","DOI":"10.1002\/cpbi.3","volume":"54","author":"B Webb","year":"2016","unstructured":"Webb B, Sali A (2016) Comparative protein structure modeling using modeller. Curr Protoc Bioinf 54:5.6.1-5.6.37. https:\/\/doi.org\/10.1002\/cpbi.3","journal-title":"Curr Protoc Bioinf"},{"key":"11277_CR19","doi-asserted-by":"publisher","first-page":"590","DOI":"10.1093\/nar\/gkh477","volume":"32","author":"R Maiti","year":"2004","unstructured":"Maiti R, Van Domselaar GH, Zhang H, Wishart DS (2004) SuperPose: a simple server for sophisticated structural superposition. Nucleic Acids Res 32:590\u2013594. https:\/\/doi.org\/10.1093\/nar\/gkh477","journal-title":"Nucleic Acids Res"},{"key":"11277_CR20","doi-asserted-by":"publisher","first-page":"396","DOI":"10.1016\/s0076-6879(97)77022-8","volume":"277","author":"D Eisenberg","year":"1997","unstructured":"Eisenberg D, L\u00fcthy R, Bowie JU (1997) VERIFY3D: assessment of protein models with three-dimensional profiles. Methods Enzymol 277:396\u2013404. https:\/\/doi.org\/10.1016\/s0076-6879(97)77022-8","journal-title":"Methods Enzymol"},{"issue":"1","key":"11277_CR21","doi-asserted-by":"publisher","first-page":"293","DOI":"10.1002\/pro.3330","volume":"27","author":"CJ Williams","year":"2018","unstructured":"Williams CJ, Headd JJ, Moriarty NW, Prisant MG, Videau LL, Deis LN, Verma V, Keedy DA, Hintze BJ, Chen VB, Jain S (2018) MolProbity: more and better reference data for improved all-atom structure validation. Protein Sci 27(1):293\u2013315. https:\/\/doi.org\/10.1002\/pro.3330","journal-title":"Protein Sci"},{"issue":"1","key":"11277_CR22","doi-asserted-by":"publisher","first-page":"221","DOI":"10.1093\/nar\/29.1.221","volume":"29","author":"RA Laskowski","year":"2001","unstructured":"Laskowski RA (2001) PDBsum: summaries and analyses of PDB structures. Nucleic Acids Res 29(1):221\u2013222. https:\/\/doi.org\/10.1093\/nar\/29.1.221","journal-title":"Nucleic Acids Res"},{"issue":"1","key":"11277_CR23","doi-asserted-by":"publisher","first-page":"4519","DOI":"10.1002\/pro.4519","volume":"32","author":"L Holm","year":"2023","unstructured":"Holm L, Laiho A, T\u00f6r\u00f6nen P, Salgado M (2023) DALI shines a light on remote homologs: one hundred discoveries. Protein Sci 32(1):4519. https:\/\/doi.org\/10.1002\/pro.4519","journal-title":"Protein Sci"},{"issue":"33","key":"11277_CR24","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1186\/1758-2946-3-33","volume":"3","author":"NM O\u2019Boyle","year":"2011","unstructured":"O\u2019Boyle NM, Banck M, James CA, Morley C, Vandermeersch T, Hutchison GR (2011) Open Babel. J Cheminform 3(33):1\u201314. https:\/\/doi.org\/10.1186\/1758-2946-3-33","journal-title":"J Cheminform"},{"issue":"8","key":"11277_CR25","doi-asserted-by":"publisher","first-page":"3891","DOI":"10.1021\/acs.jcim.1c00203","volume":"61","author":"J Eberhardt","year":"2021","unstructured":"Eberhardt J, Santos-Martins D, Tillack AF, Forli S (2021) AutoDock Vina 1.2.0: new docking methods, expanded force field, and python bindings. J Chem Inf Model 61(8):3891\u20133898. https:\/\/doi.org\/10.1021\/acs.jcim.1c00203","journal-title":"J Chem Inf Model"},{"issue":"2","key":"11277_CR26","doi-asserted-by":"publisher","first-page":"665","DOI":"10.1021\/ci050357s","volume":"46","author":"T Cheeseright","year":"2006","unstructured":"Cheeseright T, Mackey M, Rose S, Vinter A (2006) Molecular field extrema as descriptors of biological activity: definition and validation. J Chem Inf Model 46(2):665\u2013676. https:\/\/doi.org\/10.1021\/ci050357s","journal-title":"J Chem Inf Model"},{"key":"11277_CR27","doi-asserted-by":"publisher","DOI":"10.1038\/msb.2011.75","author":"F Sievers","year":"2011","unstructured":"Sievers F, Wilm A, Dineen DG, Gibson TJ, Karplus K, Li W, Lopez R, McWilliam H, Remmert M, S\u00f6ding J, Thompson JD, Higgins D (2011) Fast, scalable generation of high-quality protein multiple sequence alignments using Clustal Omega. Mol Syst Biol. https:\/\/doi.org\/10.1038\/msb.2011.75","journal-title":"Mol Syst Biol"},{"key":"11277_CR28","volume-title":"AMBER 2018","author":"DA Case","year":"2018","unstructured":"Case DA, Ben-Shalom IY, Brozell SR et al (2018) AMBER 2018. University of California, San Francisco"},{"key":"11277_CR29","doi-asserted-by":"publisher","first-page":"3696","DOI":"10.1021\/acs.jctc.5b00255","volume":"11","author":"JA Maier","year":"2015","unstructured":"Maier JA, Martinez C, Kasavajhala K, Wickstrom L, Hauser KE, Simmerling C (2015) J Chem Theory Comput 11:3696\u20133713","journal-title":"J Chem Theory Comput"},{"key":"11277_CR30","doi-asserted-by":"publisher","first-page":"1157","DOI":"10.1002\/jcc.20035","volume":"25","author":"J Wang","year":"2004","unstructured":"Wang J, Wolf RM, Caldwell JW, Kollman PA, Case DA (2004) Development and testing of a general AMBER force field. J Comput Chem 25:1157\u20131174. https:\/\/doi.org\/10.1002\/jcc.20035","journal-title":"J Comput Chem"},{"issue":"2","key":"11277_CR31","doi-asserted-by":"publisher","first-page":"247","DOI":"10.1016\/j.jmgm.2005.12.005","volume":"25","author":"J Wang","year":"2006","unstructured":"Wang J, Wang W, Kollman PA, Case DA (2006) Automatic atom type and bond type perception in molecular mechanical calculations. J Mol Graph 25(2):247\u2013260. https:\/\/doi.org\/10.1016\/j.jmgm.2005.12.005","journal-title":"J Mol Graph"},{"key":"11277_CR32","doi-asserted-by":"publisher","first-page":"368","DOI":"10.1093\/nar\/gki464","volume":"33","author":"JC Gordon","year":"2005","unstructured":"Gordon JC, Myers JB, Folta T, Shoja V, Heath LS, Onufriev A (2005) H++: a server for estimating pKas and adding missing hydrogens to macromolecules. Nucleic Acids Res 33:368\u2013371. https:\/\/doi.org\/10.1093\/nar\/gki464","journal-title":"Nucleic Acids Res"},{"issue":"13","key":"11277_CR33","doi-asserted-by":"publisher","first-page":"1605","DOI":"10.1002\/jcc.20084","volume":"25","author":"EF Pettersen","year":"2004","unstructured":"Pettersen EF, Goddard TD, Huang CC, Couch GS, Greenblatt DM, Meng EC, Ferrin TE (2004) UCSF Chimera\u2014A visualization system for exploratory research and analysis. J Comput Chem 25(13):1605\u20131612. https:\/\/doi.org\/10.1002\/jcc.20084","journal-title":"J Comput Chem"},{"key":"11277_CR34","doi-asserted-by":"publisher","first-page":"926","DOI":"10.1063\/1.445869","volume":"79","author":"WL Jorgensen","year":"1983","unstructured":"Jorgensen WL, Chandrasekhar J, Madura JD, Impey RW, Klein ML (1983) Comparison of simple potential functions for simulating liquid water. J Chem Phys 79:926\u2013935. https:\/\/doi.org\/10.1063\/1.445869","journal-title":"J Chem Phys"},{"issue":"4","key":"11277_CR35","doi-asserted-by":"publisher","first-page":"2384","DOI":"10.1063\/1.439486","volume":"72","author":"HC Andersen","year":"1980","unstructured":"Andersen HC (1980) Molecular dynamics simulations at constant pressure and\/or temperature. J Chem Phys 72(4):2384\u20132393. https:\/\/doi.org\/10.1063\/1.439486","journal-title":"J Chem Phys"},{"issue":"3","key":"11277_CR36","doi-asserted-by":"publisher","first-page":"327","DOI":"10.1016\/0021-9991(77)90098-5","volume":"23","author":"JP Ryckaert","year":"1977","unstructured":"Ryckaert JP, Ciccotti G, Berendsen HJC (1977) Numerical integration of the cartesian equations of motion of a system with constraints: molecular dynamics of n-alkanes. J Comput Phys 23(3):327\u2013341. https:\/\/doi.org\/10.1016\/0021-9991(77)90098-5","journal-title":"J Comput Phys"},{"issue":"14","key":"11277_CR37","doi-asserted-by":"publisher","first-page":"4193","DOI":"10.1021\/ja00119a045","volume":"117","author":"TE Cheatham","year":"1995","unstructured":"Cheatham TE, Miller JL, Fox T, Darden TA, Kollman PA (1995) Molecular dynamics simulations on solvated biomolecular systems: the particle mesh ewald method leads to stable trajectories of DNA, RNA, and proteins. J Am Chem Soc 117(14):4193\u20134194. https:\/\/doi.org\/10.1021\/ja00119a045","journal-title":"J Am Chem Soc"},{"issue":"7","key":"11277_CR38","doi-asserted-by":"publisher","first-page":"3084","DOI":"10.1021\/ct400341p","volume":"9","author":"DR Roe","year":"2013","unstructured":"Roe DR, Cheatham TE (2013) PTRAJ and CPPTRAJ: software for processing and analysis of molecular dynamics trajectory data. J Chem Theory Comput 9(7):3084\u20133095. https:\/\/doi.org\/10.1021\/ct400341p","journal-title":"J Chem Theory Comput"},{"key":"11277_CR39","doi-asserted-by":"publisher","first-page":"147","DOI":"10.1007\/s10822-016-9977-1","volume":"31","author":"MR Shirts","year":"2017","unstructured":"Shirts MR, Klein C, Swails JM et al (2017) Lessons learned from comparing molecular dynamics engines on the SAMPL5 dataset. J Comput Aided Mol Des 31:147\u2013161. https:\/\/doi.org\/10.1007\/s10822-016-9977-1","journal-title":"J Comput Aided Mol Des"},{"key":"11277_CR40","unstructured":"Lindahl A, Hess, van der Spoel (2021) GROMACS 2021.4 Manual (2021.4). Zenodo"},{"issue":"11","key":"11277_CR41","doi-asserted-by":"publisher","first-page":"1575","DOI":"10.1093\/bioinformatics\/btr168","volume":"27","author":"A Bakan","year":"2011","unstructured":"Bakan A, Meireles LM, Bahar I (2011) ProDy: protein dynamics inferred from theory and experiments. Bioinform 27(11):1575\u20131577. https:\/\/doi.org\/10.1093\/bioinformatics\/btr168","journal-title":"Bioinform"},{"issue":"1","key":"11277_CR42","doi-asserted-by":"publisher","first-page":"33","DOI":"10.1016\/0263-7855(96)00018-5","volume":"14","author":"W Humphrey","year":"1996","unstructured":"Humphrey W, Dalke A, Schulten K (1996) VMD: visual molecular dynamics. J Mol Graph 14(1):33\u201338. https:\/\/doi.org\/10.1016\/0263-7855(96)00018-5","journal-title":"J Mol Graph"},{"key":"11277_CR43","doi-asserted-by":"publisher","first-page":"3424","DOI":"10.1529\/biophysj.107.120733","volume":"94","author":"E Eyal","year":"2008","unstructured":"Eyal E, Bahar I (2008) Toward a molecular understanding of the anisotropic response of proteins to external forces: insights from elastic network models. Biophys J 94:3424\u20133435. https:\/\/doi.org\/10.1529\/biophysj.107.120733","journal-title":"Biophys J"},{"issue":"1","key":"11277_CR44","doi-asserted-by":"publisher","first-page":"312","DOI":"10.1016\/j.jmb.2008.10.018","volume":"385","author":"GG Maisuradze","year":"2009","unstructured":"Maisuradze GG, Liwo A, Scheraga HA (2009) Principal component analysis for protein folding dynamics. J Mol Biol 385(1):312\u2013329. https:\/\/doi.org\/10.1016\/j.jmb.2008.10.018","journal-title":"J Mol Biol"},{"issue":"9","key":"11277_CR45","doi-asserted-by":"publisher","first-page":"2260","DOI":"10.1039\/c2mb25146a","volume":"8","author":"L Xu","year":"2012","unstructured":"Xu L, Li Y, Li L, Zhou S, Hou T (2012) Understanding microscopic binding of macrophage migration inhibitory factor with phenolic hydrazones by molecular docking, molecular dynamics simulations and free energy calculations. Mol Biosyst 8(9):2260\u20132273. https:\/\/doi.org\/10.1039\/c2mb25146a","journal-title":"Mol Biosyst"},{"issue":"1","key":"11277_CR46","doi-asserted-by":"publisher","first-page":"16","DOI":"10.1002\/bip.10270","volume":"68","author":"H Gouda","year":"2003","unstructured":"Gouda H, Kuntz ID, Case DA, Kollman PA (2003) Free energy calculations for theophylline binding to an RNA aptamer: comparison of MM-PBSA and thermodynamic integration methods. Biopolymers 68(1):16\u201334. https:\/\/doi.org\/10.1002\/bip.10270","journal-title":"Biopolymers"},{"issue":"1","key":"11277_CR47","doi-asserted-by":"publisher","first-page":"5","DOI":"10.1093\/nar\/gkab255","volume":"49","author":"G Xiong","year":"2021","unstructured":"Xiong G, Wu Z, Yi J, Fu L, Yang Z, Hsieh C, Yin M, Zeng X, Wu C, Lu A, Chen X, Hou T, Cao D (2021) ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties. Nucleic Acids Res 49(1):5\u201314. https:\/\/doi.org\/10.1093\/nar\/gkab255","journal-title":"Nucleic Acids Res"},{"issue":"1","key":"11277_CR48","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1038\/s41598-017-02365-0","volume":"7","author":"L Zhang","year":"2017","unstructured":"Zhang L, Ai H, Chen W, Yin Z, Hu H, Zhu J, Zhao J, Zhao Q, Liu H (2017) CarcinoPred-EL: novel models for predicting the carcinogenicity of chemicals using molecular fingerprints and ensemble learning methods. Sci Rep 7(1):1\u201314. https:\/\/doi.org\/10.1038\/s41598-017-02365-0","journal-title":"Sci Rep"},{"key":"11277_CR49","doi-asserted-by":"publisher","first-page":"91","DOI":"10.1016\/j.jmgm.2019.06.008","volume":"91","author":"R Shukla","year":"2019","unstructured":"Shukla R, Munjal NS, Singh TR (2019) Identification of novel small molecules against GSK3\u03b2 for Alzheimer\u2019s disease using chemoinformatics approach. J Mol Graph Model 91:91\u2013104. https:\/\/doi.org\/10.1016\/j.jmgm.2019.06.008","journal-title":"J Mol Graph Model"},{"issue":"4","key":"11277_CR50","doi-asserted-by":"publisher","first-page":"763","DOI":"10.1021\/acs.jcim.5b00642","volume":"56","author":"NN Wang","year":"2016","unstructured":"Wang NN, Dong J, Deng YH, Zhu MF, Wen M, Yao ZJ, Lu AP, Wang JB, Cao DS (2016) ADME properties evaluation in drug discovery: prediction of Caco-2 cell permeability using a combination of NSGA-II and boosting. J Chem Inf Model 56(4):763\u2013773. https:\/\/doi.org\/10.1021\/acs.jcim.5b00642","journal-title":"J Chem Inf Model"},{"issue":"31","key":"11277_CR51","doi-asserted-by":"publisher","first-page":"19007","DOI":"10.1039\/C6RA28442F","volume":"7","author":"NN Wang","year":"2017","unstructured":"Wang NN, Huang C, Dong J, Yao ZJ, Zhu MF, Deng ZK, Lv B, Lu AP, Chen AF, Cao DS (2017) Predicting human intestinal absorption with modified random forest approach: a comprehensive evaluation of molecular representation, unbalanced data, and applicability domain issues. RSC Adv 7(31):19007\u201319018. https:\/\/doi.org\/10.1039\/C6RA28442F","journal-title":"RSC Adv"},{"issue":"20","key":"11277_CR52","doi-asserted-by":"publisher","first-page":"927","DOI":"10.1016\/S1359-6446(03)02827-7","volume":"8","author":"DE Clark","year":"2003","unstructured":"Clark DE (2003) In silico prediction of blood\u2013brain barrier permeation. Drug Discov Today 8(20):927\u2013933. https:\/\/doi.org\/10.1016\/S1359-6446(03)02827-7","journal-title":"Drug Discov Today"},{"issue":"5","key":"11277_CR53","doi-asserted-by":"publisher","first-page":"1781","DOI":"10.1046\/j.1471-4159.1998.70051781.x","volume":"70","author":"WM Pardridge","year":"1998","unstructured":"Pardridge WM (1998) CNS drug design based on principles of blood-brain barrier transport. J Neurochem 70(5):1781\u20131792. https:\/\/doi.org\/10.1046\/j.1471-4159.1998.70051781.x","journal-title":"J Neurochem"},{"issue":"1","key":"11277_CR54","doi-asserted-by":"publisher","first-page":"18782","DOI":"10.1038\/s41598-019-55325-1","volume":"9","author":"R Watanabe","year":"2019","unstructured":"Watanabe R, Ohashi R, Esaki T, Kawashima H, Natsume-Kitatani Y, Nagao C, Mizuguchi K (2019) Development of an in silico prediction system of human renal excretion and clearance from chemical structure information incorporating fraction unbound in plasma as a descriptor. Sci Rep 9(1):18782. https:\/\/doi.org\/10.1038\/s41598-019-55325-1","journal-title":"Sci Rep"},{"issue":"1","key":"11277_CR55","doi-asserted-by":"publisher","first-page":"30","DOI":"10.3389\/fchem.2018.00030","volume":"6","author":"H Yang","year":"2018","unstructured":"Yang H, Sun L, Li W, Liu G, Tang Y (2018) In silico prediction of chemical toxicity for drug design using machine learning methods and structural alerts. Front Chem 6(1):30. https:\/\/doi.org\/10.3389\/fchem.2018.00030","journal-title":"Front Chem"}],"container-title":["Molecular Diversity"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s11030-025-11277-5.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s11030-025-11277-5","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s11030-025-11277-5.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2026,2,22]],"date-time":"2026-02-22T15:56:31Z","timestamp":1771775791000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s11030-025-11277-5"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,7,5]]},"references-count":55,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2026,2]]}},"alternative-id":["11277"],"URL":"https:\/\/doi.org\/10.1007\/s11030-025-11277-5","relation":{},"ISSN":["1381-1991","1573-501X"],"issn-type":[{"value":"1381-1991","type":"print"},{"value":"1573-501X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2025,7,5]]},"assertion":[{"value":"14 April 2025","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"15 June 2025","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"5 July 2025","order":3,"name":"first_online","label":"First Online","group":{"name":"ArticleHistory","label":"Article History"}},{"order":1,"name":"Ethics","group":{"name":"EthicsHeading","label":"Declarations"}},{"value":"The authors declare no competing interests.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Conflict of interest"}}]}}