{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,10,30]],"date-time":"2026-10-30T00:50:49Z","timestamp":1793321449029,"version":"4.5.0"},"reference-count":34,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2026,1,1]],"date-time":"2026-01-01T00:00:00Z","timestamp":1767225600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2026,1,1]],"date-time":"2026-01-01T00:00:00Z","timestamp":1767225600000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2026,1,1]],"date-time":"2026-01-01T00:00:00Z","timestamp":1767225600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-017"},{"start":{"date-parts":[[2026,1,1]],"date-time":"2026-01-01T00:00:00Z","timestamp":1767225600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-037"},{"start":{"date-parts":[[2026,1,1]],"date-time":"2026-01-01T00:00:00Z","timestamp":1767225600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-012"},{"start":{"date-parts":[[2026,1,1]],"date-time":"2026-01-01T00:00:00Z","timestamp":1767225600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-029"},{"start":{"date-parts":[[2026,1,1]],"date-time":"2026-01-01T00:00:00Z","timestamp":1767225600000},"content-version":"stm-asf","delay-in-days":0,"URL":"https:\/\/doi.org\/10.15223\/policy-004"}],"funder":[{"DOI":"10.13039\/501100007446","name":"King Khalid University","doi-asserted-by":"publisher","award":["CL\/CO\/A\/7"],"award-info":[{"award-number":["CL\/CO\/A\/7"]}],"id":[{"id":"10.13039\/501100007446","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Journal of Molecular Graphics and Modelling"],"published-print":{"date-parts":[[2026,1]]},"DOI":"10.1016\/j.jmgm.2025.109220","type":"journal-article","created":{"date-parts":[[2025,11,20]],"date-time":"2025-11-20T08:45:42Z","timestamp":1763628342000},"page":"109220","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":4,"special_numbering":"C","title":["Machine Learning\u2013Driven discovery of mushroom-derived inhibitors targeting InhA of Mycobacterium tuberculosis: An integrated QSAR, molecular docking and molecular dynamic simulation approach"],"prefix":"10.1016","volume":"142","author":[{"given":"Karma","family":"Wangchuk","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Mudassar","family":"Fareed Awan","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Syeda Nazish","family":"Sohaib","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Abdul","family":"Basit","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Biniyam Prince","family":"Danan","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Laiba","family":"Nadeem","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Guendouzi","family":"Abdelkrim","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Aisha","family":"Khalid","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Khursheed","family":"Muzammil","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.jmgm.2025.109220_bib1","doi-asserted-by":"crossref","first-page":"S7","DOI":"10.1016\/j.ijid.2021.02.107","article-title":"Global tuberculosis report 2020\u2013Reflections on the global TB burden, treatment and prevention efforts","volume":"113","author":"Chakaya","year":"2021","journal-title":"Int. J. Infect. Dis."},{"issue":"2","key":"10.1016\/j.jmgm.2025.109220_bib2","doi-asserted-by":"crossref","first-page":"111","DOI":"10.3329\/jhpn.v28i2.4879","article-title":"Tuberculosis: a global health problem","volume":"28","author":"Zaman","year":"2010","journal-title":"J. Health Popul. Nutr."},{"issue":"9","key":"10.1016\/j.jmgm.2025.109220_bib3","doi-asserted-by":"crossref","DOI":"10.1101\/cshperspect.a017863","article-title":"Multidrug-resistant tuberculosis and extensively drug-resistant tuberculosis","volume":"5","author":"Seung","year":"2015","journal-title":"Cold Spring Harb. Perspect. Med."},{"issue":"4","key":"10.1016\/j.jmgm.2025.109220_bib4","doi-asserted-by":"crossref","first-page":"269","DOI":"10.3390\/jof6040269","article-title":"Immunomodulatory effects of edible and medicinal mushrooms and their bioactive immunoregulatory products","volume":"6","author":"Zhao","year":"2020","journal-title":"J. Fungi"},{"issue":"1","key":"10.1016\/j.jmgm.2025.109220_bib5","doi-asserted-by":"crossref","first-page":"11","DOI":"10.2174\/2211352516666180227135043","article-title":"The potential of Ganoderma lucidum as an antimicrobial agent for multidrug-resistant Mycobacterium Tuberculosis","volume":"16","author":"Erawati","year":"2018","journal-title":"Anti-Infect. Agents"},{"issue":"2","key":"10.1016\/j.jmgm.2025.109220_bib6","first-page":"718","article-title":"Pleurotus ostreatus: an oyster mushroom with nutritional and medicinal properties","volume":"5","author":"Deepalakshmi","year":"2014","journal-title":"J. Biochem. Technol."},{"issue":"22","key":"10.1016\/j.jmgm.2025.109220_bib7","doi-asserted-by":"crossref","first-page":"2419","DOI":"10.2174\/092986710791698495","article-title":"Lentinus edodes: a macrofungus with pharmacological activities","volume":"17","author":"Bisen","year":"2010","journal-title":"Curr. Med. Chem."},{"issue":"9","key":"10.1016\/j.jmgm.2025.109220_bib8","doi-asserted-by":"crossref","DOI":"10.1590\/1414-431x20176188","article-title":"Cordyceps sinensis promotes immune regulation and enhances bacteriostatic activity of PA-824 via IL-10 in Mycobacterium tuberculosis disease","volume":"50","author":"Li","year":"2017","journal-title":"Braz. J. Med. Biol. Res."},{"key":"10.1016\/j.jmgm.2025.109220_bib9","series-title":"Traditional Resources and Tools for Modern Drug Discovery: Ethnomedicine and Pharmacology","first-page":"617","article-title":"Mushroom bioactives: traditional resources with nutraceutical importance","author":"Agnihotri","year":"2024"},{"key":"10.1016\/j.jmgm.2025.109220_bib10","doi-asserted-by":"crossref","first-page":"373","DOI":"10.1016\/j.foodchem.2017.09.149","article-title":"Anti-inflammatory properties of edible mushrooms: a review","volume":"243","author":"Muszy\u0144ska","year":"2018","journal-title":"Food Chem."},{"issue":"5","key":"10.1016\/j.jmgm.2025.109220_bib11","doi-asserted-by":"crossref","first-page":"589","DOI":"10.1016\/j.ipha.2024.03.001","article-title":"Computational transformation in drug discovery: a comprehensive study on molecular docking and quantitative structure activity relationship (QSAR)","volume":"2","author":"Shah","year":"2024","journal-title":"Intelligent Pharm."},{"issue":"4","key":"10.1016\/j.jmgm.2025.109220_bib12","doi-asserted-by":"crossref","first-page":"484","DOI":"10.3390\/ph16040484","article-title":"Recent advances in anti-tuberculosis drug discovery based on hydrazide\u2013hydrazone and thiadiazole derivatives targeting InhA","volume":"16","author":"Teneva","year":"2023","journal-title":"Pharmaceuticals"},{"key":"10.1016\/j.jmgm.2025.109220_bib13","unstructured":"Stevenson, M., Design, Synthesis, and Evaluation of Inhibitors of Inha to Prevent Cell Wall Biosynthesis in Mycobacterium bovis. University of Nottingham. ."},{"issue":"D1","key":"10.1016\/j.jmgm.2025.109220_bib14","doi-asserted-by":"crossref","first-page":"D930","DOI":"10.1093\/nar\/gky1075","article-title":"ChEMBL: towards direct deposition of bioassay data","volume":"47","author":"Mendez","year":"2019","journal-title":"Nucleic Acids Res."},{"issue":"1","key":"10.1016\/j.jmgm.2025.109220_bib15","doi-asserted-by":"crossref","first-page":"22","DOI":"10.1186\/1758-2946-4-22","article-title":"Towards a universal SMILES representation-A standard method to generate canonical SMILES based on the InChI","volume":"4","author":"O'Boyle","year":"2012","journal-title":"J. Cheminf."},{"issue":"7","key":"10.1016\/j.jmgm.2025.109220_bib16","doi-asserted-by":"crossref","first-page":"1466","DOI":"10.1002\/jcc.21707","article-title":"PaDEL\u2010descriptor: an open source software to calculate molecular descriptors and fingerprints","volume":"32","author":"Yap","year":"2011","journal-title":"J. Comput. Chem."},{"issue":"1","key":"10.1016\/j.jmgm.2025.109220_bib17","first-page":"9","article-title":"Improving the accuracy of the logistic regression algorithm model using SelectKBest in customer prediction based on purchasing behavior patterns","volume":"1","author":"Rofik","year":"2023","journal-title":"Future Computer Sci. J."},{"key":"10.1016\/j.jmgm.2025.109220_bib18","first-page":"2825","article-title":"Scikit-learn: machine learning in Python","volume":"12","author":"Pedregosa","year":"2011","journal-title":"J. Mach. Learn. Res."},{"key":"10.1016\/j.jmgm.2025.109220_bib19","doi-asserted-by":"crossref","first-page":"273","DOI":"10.1023\/A:1022627411411","volume":"20","author":"Cortes","year":"1995","journal-title":"Mach. Learn."},{"issue":"1","key":"10.1016\/j.jmgm.2025.109220_bib20","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."},{"issue":"4","key":"10.1016\/j.jmgm.2025.109220_bib21","first-page":"1","article-title":"Xgboost: extreme gradient boosting","volume":"1","author":"Chen","year":"2015","journal-title":"R Package Version 0.4-2"},{"issue":"1","key":"10.1016\/j.jmgm.2025.109220_bib22","doi-asserted-by":"crossref","first-page":"6","DOI":"10.1186\/s12864-019-6413-7","article-title":"The advantages of the Matthews correlation coefficient (MCC) over F1 score and accuracy in binary classification evaluation","volume":"21","author":"Chicco","year":"2020","journal-title":"BMC Genom."},{"issue":"1","key":"10.1016\/j.jmgm.2025.109220_bib23","doi-asserted-by":"crossref","first-page":"103","DOI":"10.1007\/s10994-009-5119-5","article-title":"Measuring classifier performance: a coherent alternative to the area under the ROC curve","volume":"77","author":"Hand","year":"2009","journal-title":"Mach. Learn."},{"issue":"223","key":"10.1016\/j.jmgm.2025.109220_bib24","first-page":"10","article-title":"Protein data bank","volume":"233","author":"Bank","year":"1971","journal-title":"Nat. New Biol."},{"key":"10.1016\/j.jmgm.2025.109220_bib25","series-title":"Role of Autodock Vina in Pyrx Molecular Docking","author":"Pawar","year":"2021"},{"issue":"1","key":"10.1016\/j.jmgm.2025.109220_bib26","doi-asserted-by":"crossref","first-page":"22","DOI":"10.24198\/ijcb.v2i1.46322","article-title":"Molecular interaction analysis and visualization of protein-ligand docking using Biovia discovery studio visualizer","volume":"2","author":"Baroroh","year":"2023","journal-title":"Indon. J. Computat. Biol. (IJCB)"},{"issue":"10","key":"10.1016\/j.jmgm.2025.109220_bib27","doi-asserted-by":"crossref","first-page":"1013","DOI":"10.1007\/s10822-020-00314-0","article-title":"Interpretation of machine learning models using shapley values: application to compound potency and multi-target activity predictions","volume":"34","author":"Rodr\u00edguez-P\u00e9rez","year":"2020","journal-title":"J. Comput. Aided Mol. Des."},{"key":"10.1016\/j.jmgm.2025.109220_bib28","series-title":"World Conference on Explainable Artificial Intelligence","article-title":"The accuracy and faithfullness of AL-DLIME-active learning-based deterministic local interpretable model-agnostic explanations: a comparison with LIME and DLIME in medicine","author":"Holm","year":"2023"},{"issue":"1\u20133","key":"10.1016\/j.jmgm.2025.109220_bib29","doi-asserted-by":"crossref","first-page":"43","DOI":"10.1016\/0010-4655(95)00042-E","article-title":"GROMACS: a message-passing parallel molecular dynamics implementation","volume":"91","author":"Berendsen","year":"1995","journal-title":"Comput. Phys. Commun."},{"issue":"11","key":"10.1016\/j.jmgm.2025.109220_bib30","doi-asserted-by":"crossref","first-page":"2359","DOI":"10.1002\/jcc.21816","article-title":"SwissParam: a fast force field generation tool for small organic molecules","volume":"32","author":"Zoete","year":"2011","journal-title":"J. Comput. Chem."},{"issue":"9","key":"10.1016\/j.jmgm.2025.109220_bib31","doi-asserted-by":"crossref","first-page":"4450","DOI":"10.1021\/acs.jctc.5b00483","article-title":"Protein\u2013ligand electrostatic binding free energies from explicit and implicit solvation","volume":"11","author":"Izadi","year":"2015","journal-title":"J. Chem. Theor. Comput."},{"issue":"2","key":"10.1016\/j.jmgm.2025.109220_bib32","doi-asserted-by":"crossref","DOI":"10.1002\/wcms.1298","article-title":"Using PyMOL as a platform for computational drug design","volume":"7","author":"Yuan","year":"2017","journal-title":"Wiley Interdiscip. Rev. Comput. Mol. Sci."},{"issue":"1","key":"10.1016\/j.jmgm.2025.109220_bib33","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1186\/s13321-017-0220-4","article-title":"The Chemistry Development Kit (CDK) v2. 0: atom typing, depiction, molecular formulas, and substructure searching","volume":"9","author":"Willighagen","year":"2017","journal-title":"J. Cheminf."},{"issue":"17","key":"10.1016\/j.jmgm.2025.109220_bib34","doi-asserted-by":"crossref","DOI":"10.3390\/ijms231710102","article-title":"Binding thermodynamics and dissociation kinetics analysis uncover the key structural motifs of phenoxyphenol derivatives as the direct inha inhibitors and the hotspot residues of InhA","volume":"23","author":"Zhang","year":"2022","journal-title":"Int. J. Mol. Sci."}],"container-title":["Journal of Molecular Graphics and Modelling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326325002803?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326325002803?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2025,12,19]],"date-time":"2025-12-19T12:01:36Z","timestamp":1766145696000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1093326325002803"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2026,1]]},"references-count":34,"alternative-id":["S1093326325002803"],"URL":"https:\/\/doi.org\/10.1016\/j.jmgm.2025.109220","relation":{},"ISSN":["1093-3263"],"issn-type":[{"value":"1093-3263","type":"print"}],"subject":[],"published":{"date-parts":[[2026,1]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Machine Learning\u2013Driven discovery of mushroom-derived inhibitors targeting InhA of Mycobacterium tuberculosis: An integrated QSAR, molecular docking and molecular dynamic simulation approach","name":"articletitle","label":"Article Title"},{"value":"Journal of Molecular Graphics and Modelling","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.jmgm.2025.109220","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2025 Elsevier Inc. All rights are reserved, including those for text and data mining, AI training, and similar technologies.","name":"copyright","label":"Copyright"}],"article-number":"109220"}}