{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,27]],"date-time":"2026-08-27T00:34:27Z","timestamp":1787790867683,"version":"build-2784847793"},"reference-count":69,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2024,12,1]],"date-time":"2024-12-01T00:00:00Z","timestamp":1733011200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2024,12,1]],"date-time":"2024-12-01T00:00:00Z","timestamp":1733011200000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2024,12,1]],"date-time":"2024-12-01T00:00:00Z","timestamp":1733011200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2024,12,1]],"date-time":"2024-12-01T00:00:00Z","timestamp":1733011200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2024,12,1]],"date-time":"2024-12-01T00:00:00Z","timestamp":1733011200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2024,12,1]],"date-time":"2024-12-01T00:00:00Z","timestamp":1733011200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2024,12,1]],"date-time":"2024-12-01T00:00:00Z","timestamp":1733011200000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/501100004681","name":"Higher Education Commission, Pakistan","doi-asserted-by":"publisher","award":["NRPU 14594"],"award-info":[{"award-number":["NRPU 14594"]}],"id":[{"id":"10.13039\/501100004681","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Computational Biology and Chemistry"],"published-print":{"date-parts":[[2024,12]]},"DOI":"10.1016\/j.compbiolchem.2024.108217","type":"journal-article","created":{"date-parts":[[2024,9,27]],"date-time":"2024-09-27T21:01:45Z","timestamp":1727470905000},"page":"108217","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":2,"special_numbering":"C","title":["Recursive dynamics of GspE through machine learning enabled identification of inhibitors"],"prefix":"10.1016","volume":"113","author":[{"given":"Aliza","family":"Naz","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Fouzia","family":"Gul","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Syed Sikander","family":"Azam","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.compbiolchem.2024.108217_bib1","doi-asserted-by":"crossref","first-page":"2134","DOI":"10.1002\/cncr.20604","article-title":"Bacteremia caused by achromobacter and alcaligenes species in 46 patients with cancer (1989--2003)","volume":"101","author":"Aisenberg","year":"2004","journal-title":"Cancer"},{"key":"10.1016\/j.compbiolchem.2024.108217_bib2","doi-asserted-by":"crossref","DOI":"10.1128\/spectrum.01916-21","article-title":"Genomic insights into Achromobacter mucicolens IA antibiotic resistance","volume":"10","author":"Al-Asadi","year":"2022","journal-title":"Microbiol. Spectr."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib3","doi-asserted-by":"crossref","first-page":"68","DOI":"10.1016\/j.ijantimicag.2009.08.015","article-title":"In vitro susceptibility of Achromobacter spp. isolates: comparison of disk diffusion, Etest and agar dilution methods","volume":"35","author":"Almuzara","year":"2010","journal-title":"Int. J. Antimicrob. Agents"},{"key":"10.1016\/j.compbiolchem.2024.108217_bib4","first-page":"1","article-title":"Binding pattern analysis and structural insight into the inhibition mechanism of Sterol 24-C methyltransferase by docking and molecular dynamics approach","volume":"1102","author":"Azam","year":"2015","journal-title":"J. Biomol. Struct. Dyn."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib5","doi-asserted-by":"crossref","first-page":"475","DOI":"10.1046\/j.1365-2958.2002.02759.x","article-title":"A novel type II secretion system in Pseudomonas aeruginosa","volume":"43","author":"Ball","year":"2002","journal-title":"Mol. Microbiol."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib6","doi-asserted-by":"crossref","first-page":"89","DOI":"10.1016\/j.addr.2016.05.007","article-title":"BDDCS, the Rule of 5 and drugability","volume":"101","author":"Benet","year":"2016","journal-title":"Adv. Drug Deliv. Rev."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib7","unstructured":"Biovia, 2020. Biovia Discovery Studio\u00ae 2020: Comprehensive Modeling and Simulations for Life Sciences Datasheet. Dassault Syst. 3D Exp. Co."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib8","doi-asserted-by":"crossref","first-page":"5","DOI":"10.1023\/A:1010933404324","article-title":"Random forests","volume":"45","author":"Breiman","year":"2001","journal-title":"Mach. Learn."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib9","unstructured":"Case, D.A., Aktulga, H.M., Belfon, K., Ben-Shalom, I., Brozell, S.R., Cerutti, D.S., Cheatham I.I.I., T.E., Cruzeiro, V.W.D., Darden, T.A., Duke, R.E., others, 2021. Amber 2021. University of California, San Francisco."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib10","doi-asserted-by":"crossref","first-page":"385","DOI":"10.1006\/cbir.1999.0355","article-title":"2-D proteome analysis protocols","volume":"23","author":"Cash","year":"1999","journal-title":"Cell Biol. Int."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib11","doi-asserted-by":"crossref","first-page":"E151","DOI":"10.1073\/pnas.1210554110","article-title":"ATP hydrolysis by a domain related to translation factor GTPases drives polymerization of a static bacterial morphogenetic protein","volume":"110","author":"Castaing","year":"2013","journal-title":"Proc. Natl. Acad. Sci. USA"},{"key":"10.1016\/j.compbiolchem.2024.108217_bib12","doi-asserted-by":"crossref","first-page":"1397","DOI":"10.1089\/cmb.2019.0323","article-title":"Analysis of the physicochemical properties of acaricides based on Lipinski\u2019s rule of five","volume":"27","author":"Chen","year":"2020","journal-title":"J. Comput. Biol."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib13","doi-asserted-by":"crossref","first-page":"1","DOI":"10.3390\/pathogens11020181","article-title":"Achromobacter spp. in a cohort of non-selected pre-and post-lung transplant recipients","volume":"11","author":"Crone","year":"2022","journal-title":"Pathogens"},{"key":"10.1016\/j.compbiolchem.2024.108217_bib14","doi-asserted-by":"crossref","first-page":"1762","DOI":"10.1016\/j.bbamcr.2014.02.004","article-title":"Antibiotic targeting of the bacterial secretory pathway","volume":"1843","author":"CV","year":"2014","journal-title":"Biochim. Biophys. Acta (BBA)-Mol. Cell Res."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib15","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1038\/srep42717","article-title":"SwissADME: A free web tool to evaluate pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules","volume":"7","author":"Daina","year":"2017","journal-title":"Sci. Rep."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib16","doi-asserted-by":"crossref","first-page":"19146","DOI":"10.1073\/pnas.0608279103","article-title":"Legionella pneumophila type II secretome reveals unique exoproteins and a chitinase that promotes bacterial persistence in the lung","volume":"103","author":"Debroy","year":"2006","journal-title":"Proc. Natl. Acad. Sci. USA"},{"key":"10.1016\/j.compbiolchem.2024.108217_bib17","doi-asserted-by":"crossref","first-page":"2151","DOI":"10.1021\/acs.molpharmaceut.2c00029","article-title":"Machine learning study of metabolic networks vs ChEMBL data of antibacterial compounds","volume":"19","author":"Di\u00e9guez-Santana","year":"2022","journal-title":"Mol. Pharm."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib18","doi-asserted-by":"crossref","first-page":"569","DOI":"10.1093\/clinids\/23.3.569","article-title":"Achromobacter xylosoxidans bacteremia: report of four cases and review of the literature","volume":"23","author":"Duggan","year":"1996","journal-title":"Clin. Infect. Dis."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib19","doi-asserted-by":"crossref","unstructured":"Farf\u00e1n-cano, G.G., Silva-rojas, G.A., 2023. Achromobacter xylosoxidans as emerging pathogen in healthcare settings: A mini review 6\u201313.","DOI":"10.52225\/narrax.v1i1.74"},{"key":"10.1016\/j.compbiolchem.2024.108217_bib20","doi-asserted-by":"crossref","first-page":"3150","DOI":"10.1093\/bioinformatics\/bts565","article-title":"CD-HIT: accelerated for clustering the next-generation sequencing data","volume":"28","author":"Fu","year":"2012","journal-title":"Bioinformatics"},{"key":"10.1016\/j.compbiolchem.2024.108217_bib21","doi-asserted-by":"crossref","first-page":"653","DOI":"10.1586\/14787210.5.4.653","article-title":"Treatment and prevention of enterohemorrhagic Escherichia coli infection and hemolytic uremic syndrome","volume":"5","author":"Goldwater","year":"2007","journal-title":"Expert Rev. Anti- Infect. Ther."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib22","doi-asserted-by":"crossref","DOI":"10.1063\/1.4872239","article-title":"Structure and dynamics of TIP3P, TIP4P, and TIP5P water near smooth and atomistic walls of different hydroaffinity","volume":"140","author":"Harrach","year":"2014","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib23","doi-asserted-by":"crossref","first-page":"1037","DOI":"10.1128\/jb.169.3.1037-1045.1987","article-title":"Transient entry of enterotoxin subunits into the periplasm occurs during their secretion from Vibrio cholerae","volume":"169","author":"Hirst","year":"1987","journal-title":"J. Bacteriol."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib24","doi-asserted-by":"crossref","first-page":"7752","DOI":"10.1073\/pnas.81.24.7752","article-title":"Mechanism of toxin secretion by Vibrio cholerae investigated in strains harboring plasmids that encode heat-labile enterotoxins of Escherichia coli","volume":"81","author":"Hirst","year":"1984","journal-title":"Proc. Natl. Acad. Sci. USA"},{"key":"10.1016\/j.compbiolchem.2024.108217_bib25","doi-asserted-by":"crossref","first-page":"1858","DOI":"10.1128\/IAI.01688-07","article-title":"Type 2 secretion promotes enterohemorrhagic Escherichia coli adherence and intestinal colonization","volume":"76","author":"Ho","year":"2008","journal-title":"Infect. Immun."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib26","doi-asserted-by":"crossref","first-page":"114","DOI":"10.1002\/minf.201100135","article-title":"Free energy calculations by the molecular mechanics Poisson-Boltzmann surface area method","volume":"31","author":"Homeyer","year":"2012","journal-title":"Mol. Inform."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib27","doi-asserted-by":"crossref","first-page":"10","DOI":"10.1128\/AAC.01025-20","article-title":"Achromobacter infections and treatment options","volume":"64","author":"Isler","year":"2020","journal-title":"Antimicrob. Agents Chemother."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib28","doi-asserted-by":"crossref","first-page":"4245","DOI":"10.1128\/JB.01944-14","article-title":"The Type II secretion system delivers matrix proteins for biofilm formation by vibrio cholerae","volume":"196","author":"Johnson","year":"2014","journal-title":"J. Bacteriol."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib29","doi-asserted-by":"crossref","first-page":"601","DOI":"10.3233\/ISB-00268","article-title":"Detailed comparison of the protein-ligand docking efficiencies of GOLD, a commercial package and ArgusLab, a licensable freeware","volume":"6","author":"Joy","year":"2006","journal-title":"Silico Biol."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib30","doi-asserted-by":"crossref","first-page":"1369","DOI":"10.1093\/infdis\/jir045","article-title":"Type II secretion system of pseudomonas aeruginosa: in vivo evidence of a significant role in death due to lung infection","volume":"203","author":"Jyot","year":"2011","journal-title":"J. Infect. Dis."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib31","doi-asserted-by":"crossref","first-page":"D587","DOI":"10.1093\/nar\/gkac963","article-title":"KEGG for taxonomy-based analysis of pathways and genomes","volume":"51","author":"Kanehisa","year":"2023","journal-title":"Nucleic Acids Res."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib32","doi-asserted-by":"crossref","first-page":"845","DOI":"10.1038\/nprot.2015.053","article-title":"The Phyre2 web portal for protein modeling, prediction and analysis","volume":"10","author":"Kelley","year":"2015","journal-title":"Nat. Protoc."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib33","doi-asserted-by":"crossref","first-page":"336","DOI":"10.1038\/nrmicro2762","article-title":"The type II secretion system: biogenesis, molecular architecture and mechanism","volume":"10","author":"Korotkov","year":"2012","journal-title":"Nat. Rev. Microbiol."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib34","doi-asserted-by":"crossref","first-page":"501","DOI":"10.1002\/1096-987X(20010415)22:5<501::AID-JCC1021>3.0.CO;2-V","article-title":"A fast SHAKE algorithm to solve distance constraint equations for small molecules in molecular dynamics simulations","volume":"22","author":"Kr\u00e4utler","year":"2001","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib35","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1186\/s13321-018-0285-8","article-title":"P2Rank: machine learning based tool for rapid and accurate prediction of ligand binding sites from protein structure","volume":"10","author":"Kriv\u00e1k","year":"2018","journal-title":"J. Chemin."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib36","doi-asserted-by":"crossref","DOI":"10.3390\/antibiotics11121686","article-title":"Successful treatment of aortic endocarditis by achromobacter xylosoxidans with cefiderocol combination therapy in a non-hodgkin lymphoma patient: case report and literature review","volume":"11","author":"La Bella","year":"2022","journal-title":"Antibiotics"},{"key":"10.1016\/j.compbiolchem.2024.108217_bib37","doi-asserted-by":"crossref","DOI":"10.1007\/978-3-319-27282-5","article-title":"Handbook of computational chemistry","author":"Leszczynski","year":"2017","journal-title":"Handb. Comput. Chem."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib38","doi-asserted-by":"crossref","first-page":"D912","DOI":"10.1093\/nar\/gkab1107","article-title":"VFDB 2022: A general classification scheme for bacterial virulence factors","volume":"50","author":"Liu","year":"2022","journal-title":"Nucleic Acids Res."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib39","doi-asserted-by":"crossref","first-page":"223","DOI":"10.1016\/j.jsb.2014.07.006","article-title":"Crystal structure of the full-length ATPase GspE from the Vibrio vulnificus type II secretion system in complex with the cytoplasmic domain of GspL","volume":"187","author":"Lu","year":"2014","journal-title":"J. Struct. Biol."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib40","doi-asserted-by":"crossref","first-page":"223","DOI":"10.1016\/j.jsb.2014.07.006","article-title":"Crystal structure of the full-length ATPase GspE from the Vibrio vulnificus type II secretion system in complex with the cytoplasmic domain of GspL","volume":"187","author":"Lu","year":"2014","journal-title":"J. Struct. Biol."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib41","doi-asserted-by":"crossref","first-page":"D677","DOI":"10.1093\/nar\/gkaa917","article-title":"DEG 15, an update of the database of essential genes that includes built-in analysis tools","volume":"49","author":"Luo","year":"2021","journal-title":"Nucleic Acids Res."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib42","doi-asserted-by":"crossref","first-page":"1035","DOI":"10.1128\/JCM.02060-09","article-title":"Achromobacter xylosoxidans genomic characterization and correlation of randomly amplified polymorphic DNA profiles of cystic fibrosis patients","volume":"48","author":"Magni","year":"2010","journal-title":"J. Clin. Microbiol."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib43","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1038\/s41598-018-31850-3","article-title":"Structures of Mycobacterium smegmatis 70S ribosomes in complex with HPF, tmRNA, and P-tRNA","volume":"8","author":"Mishra","year":"2018","journal-title":"Sci. Rep."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib44","doi-asserted-by":"crossref","first-page":"412","DOI":"10.1111\/mmi.14664","article-title":"The structure and mechanism of the bacterial type II secretion system","volume":"115","author":"Naskar","year":"2021","journal-title":"Mol. Microbiol."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib45","doi-asserted-by":"crossref","first-page":"478","DOI":"10.1097\/QCO.0b013e32834a8b8b","article-title":"Enteropathogenic Escherichia coli infection in children","volume":"24","author":"Ochoa","year":"2011","journal-title":"Curr. Opin. Infect. Dis."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib46","doi-asserted-by":"crossref","DOI":"10.1016\/j.molliq.2021.118002","article-title":"Molecular encapsulation of emodin with various \u03b2-cyclodextrin derivatives: a computational study","volume":"347","author":"Oo","year":"2022","journal-title":"J. Mol. Liq."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib47","first-page":"2825","article-title":"Scikit-learn","volume":"12","author":"Pedregosa","year":"2011","journal-title":"Mach. Learn. Python\u00a0J. Mach. Learn. Res."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib48","doi-asserted-by":"crossref","first-page":"1605","DOI":"10.1002\/jcc.20084","article-title":"UCSF Chimera - a visualization system for exploratory research and analysis","volume":"25","author":"Pettersen","year":"2004","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib49","doi-asserted-by":"crossref","first-page":"2503","DOI":"10.1073\/pnas.051436598","article-title":"Phylogeny of genes for secretion NTPases: identification of the widespread tadA subfamily and development of a diagnostic key for gene classification","volume":"98","author":"Planet","year":"2001","journal-title":"Proc. Natl. Acad. Sci. USA"},{"key":"10.1016\/j.compbiolchem.2024.108217_bib50","doi-asserted-by":"crossref","first-page":"10096","DOI":"10.1063\/1.1808117","article-title":"A modified TIP3P water potential for simulation with Ewald summation","volume":"121","author":"Price","year":"2004","journal-title":"J. Chem. Phys."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib51","doi-asserted-by":"crossref","first-page":"501","DOI":"10.1093\/nar\/gki025","article-title":"NCBI Reference Sequence (RefSeq): A curated non-redundant sequence database of genomes, transcripts and proteins","volume":"33","author":"Pruitt","year":"2005","journal-title":"Nucleic Acids Res."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib52","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/s00894-018-3601-3","article-title":"AFD: an application for bi-molecular interaction using axial frequency distribution","volume":"24","author":"Raza","year":"2018","journal-title":"J. Mol. Model."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib53","doi-asserted-by":"crossref","first-page":"140","DOI":"10.1128\/jcm.19.2.140-143.1984","article-title":"Nosocomial colonization and infection by Achromobacter xylosoxidans","volume":"19","author":"Reverdy","year":"1984","journal-title":"J. Clin. Microbiol."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib54","doi-asserted-by":"crossref","first-page":"3084","DOI":"10.1021\/ct400341p","article-title":"PTRAJ and CPPTRAJ: software for processing and analysis of molecular dynamics trajectory data","volume":"9","author":"Roe","year":"2013","journal-title":"J. Chem. Theory Comput."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib55","doi-asserted-by":"crossref","first-page":"753","DOI":"10.1128\/AEM.01944-07","article-title":"The type II secretion system of Legionella pneumophila elaborates two aminopeptidases, as well as a metalloprotease that contributes to differential infection among protozoan hosts","volume":"74","author":"Rossier","year":"2008","journal-title":"Appl. Environ. Microbiol."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib56","doi-asserted-by":"crossref","first-page":"754","DOI":"10.1016\/S0959-440X(02)00399-8","article-title":"Structure and mechanism of ABC transporters","volume":"12","author":"Schmitt","year":"2002","journal-title":"Curr. Opin. Struct. Biol."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib57","doi-asserted-by":"crossref","first-page":"1426","DOI":"10.1038\/sj.emboj.7601036","article-title":"XpsE oligomerization triggered by ATP binding, not hydrolysis, leads to its association with XpsL","volume":"25","author":"Shiue","year":"2006","journal-title":"EMBO J."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib58","doi-asserted-by":"crossref","first-page":"16555","DOI":"10.1074\/jbc.M110.211078","article-title":"Proteomic analysis of the Vibrio cholerae type II secretome reveals new proteins, including three related serine proteases","volume":"286","author":"Sikora","year":"2011","journal-title":"J. Biol. Chem."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib59","doi-asserted-by":"crossref","first-page":"W363","DOI":"10.1093\/nar\/gky473","article-title":"CASTp 3.0: computed atlas of surface topography of proteins","volume":"46","author":"Tian","year":"2018","journal-title":"Nucleic Acids Res."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib60","first-page":"29","article-title":"Molecular descriptors","author":"Todeschini","year":"2010","journal-title":"Recent Adv. QSAR Stud."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib61","doi-asserted-by":"crossref","first-page":"110","DOI":"10.1017\/S0950268806006510","article-title":"Prevalence of enteric bacteria that inhibit growth of enterohaemorrhagic Escherichia coli O157 in humans","volume":"135","author":"Toshima","year":"2007","journal-title":"Epidemiol. Infect."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib62","doi-asserted-by":"crossref","first-page":"945","DOI":"10.1002\/j.1460-2075.1982.tb01276.x","article-title":"Distantly related sequences in the alpha-and beta-subunits of ATP synthase, myosin, kinases and other ATP-requiring enzymes and a common nucleotide binding fold","volume":"1","author":"Walker","year":"1982","journal-title":"EMBO J."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib63","doi-asserted-by":"crossref","first-page":"1","DOI":"10.3389\/fmolb.2017.00087","article-title":"Recent developments and applications of the MMPBSA method","volume":"4","author":"Wang","year":"2018","journal-title":"Front. Mol. Biosci."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib64","doi-asserted-by":"crossref","first-page":"W296","DOI":"10.1093\/nar\/gky427","article-title":"SWISS-MODEL: homology modelling of protein structures and complexes","volume":"46","author":"Waterhouse","year":"2018","journal-title":"Nucleic Acids Res."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib65","doi-asserted-by":"crossref","first-page":"901","DOI":"10.1093\/nar\/gkm958","article-title":"DrugBank: a knowledgebase for drugs, drug actions and drug targets","volume":"36","author":"Wishart","year":"2008","journal-title":"Nucleic Acids Res."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib66","doi-asserted-by":"crossref","first-page":"6825","DOI":"10.1073\/pnas.0409005102","article-title":"Calculation of absolute protein \u2013 ligand binding free","volume":"102","author":"Woo","year":"2005","journal-title":"Proc. Natl. Acad. Sci. USA"},{"key":"10.1016\/j.compbiolchem.2024.108217_bib67","doi-asserted-by":"crossref","first-page":"7","DOI":"10.1038\/nmeth.3213","article-title":"The I-TASSER suite: protein structure and function prediction","volume":"12","author":"Yang","year":"2014","journal-title":"Nat. Methods"},{"key":"10.1016\/j.compbiolchem.2024.108217_bib68","doi-asserted-by":"crossref","first-page":"1466","DOI":"10.1002\/jcc.21707","article-title":"PaDEL-descriptor: An open source software to calculate molecular descriptors and fingerprints","volume":"32","author":"Yap","year":"2011","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.compbiolchem.2024.108217_bib69","doi-asserted-by":"crossref","first-page":"1608","DOI":"10.1093\/bioinformatics\/btq249","article-title":"PSORTb 3.0: improved protein subcellular localization prediction with refined localization subcategories and predictive capabilities for all prokaryotes","volume":"26","author":"Yu","year":"2010","journal-title":"Bioinformatics"}],"container-title":["Computational Biology and Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1476927124002056?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1476927124002056?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,5,12]],"date-time":"2026-05-12T20:01:24Z","timestamp":1778616084000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1476927124002056"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2024,12]]},"references-count":69,"alternative-id":["S1476927124002056"],"URL":"https:\/\/doi.org\/10.1016\/j.compbiolchem.2024.108217","relation":{},"ISSN":["1476-9271"],"issn-type":[{"value":"1476-9271","type":"print"}],"subject":[],"published":{"date-parts":[[2024,12]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Recursive dynamics of GspE through machine learning enabled identification of inhibitors","name":"articletitle","label":"Article Title"},{"value":"Computational Biology and Chemistry","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.compbiolchem.2024.108217","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2024 Elsevier Ltd. All rights are reserved, including those for text and data mining, AI training, and similar technologies.","name":"copyright","label":"Copyright"}],"article-number":"108217"}}