{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,9,30]],"date-time":"2026-09-30T22:02:36Z","timestamp":1790805756176,"version":"4.1.0"},"reference-count":93,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2027,2,1]],"date-time":"2027-02-01T00:00:00Z","timestamp":1801440000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2027,2,1]],"date-time":"2027-02-01T00:00:00Z","timestamp":1801440000000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"},{"start":{"date-parts":[[2026,9,5]],"date-time":"2026-09-05T00:00:00Z","timestamp":1788566400000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"DOI":"10.13039\/501100001333","name":"Rhodes University","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100001333","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":[[2027,2]]},"DOI":"10.1016\/j.compbiolchem.2026.109396","type":"journal-article","created":{"date-parts":[[2026,9,8]],"date-time":"2026-09-08T06:47:00Z","timestamp":1788850020000},"page":"109396","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":0,"special_numbering":"P1","title":["Combined multi-parameter filtering and prioritization of a chemical library for cancer disease target"],"prefix":"10.1016","volume":"126","author":[{"given":"Mofeli Benedict","family":"Leoma","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Kabelo Phuti","family":"Mokgopa","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3023-0790","authenticated-orcid":false,"given":"Kevin Alan","family":"Lobb","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tendamudzimu","family":"Tshiwawa","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"78","reference":[{"key":"10.1016\/j.compbiolchem.2026.109396_bib1","doi-asserted-by":"crossref","first-page":"28313","DOI":"10.1039\/C6RA24662A","article-title":"Small hybrid heteroaromatics: resourceful biological tools in cancer research","volume":"7","author":"Abbot","year":"2017","journal-title":"RSC Adv."},{"key":"10.1016\/j.compbiolchem.2026.109396_bib2","article-title":"\u2018Bioorganic chemistry dual-targeting inhibitors involving tubulin for the treatment of cancer \u2606\u2019","volume":"156","author":"Anjaneyulu","year":"2025","journal-title":"Bioorg. Chem."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109396_bib3","doi-asserted-by":"crossref","first-page":"23","DOI":"10.1016\/j.cpan.2025.11.001","article-title":"Identification of potential anti-tubercular inhibitors through virtual screening, DFT, and molecular dynamics simulation studies","volume":"22","author":"Aondofa","year":"2026","journal-title":"Curr. Pharm. Anal."},{"key":"10.1016\/j.compbiolchem.2026.109396_bib4","doi-asserted-by":"crossref","unstructured":"Arantes, P.R., Ligabue-Braun, R. and Pedebos, C. (2025) \u2018eRMSF: A Python Package for Ensemble-Based RMSF Analysis of Biomolecular Systems\u2019. Available at: https:\/\/doi.org\/10.1021\/acs.jcim.5c02413.","DOI":"10.26434\/chemrxiv-2025-zqrph"},{"key":"10.1016\/j.compbiolchem.2026.109396_bib5","doi-asserted-by":"crossref","first-page":"631","DOI":"10.1016\/j.saa.2015.06.007","article-title":"Conformational stability, spectroscopic and computational studies, HOMO\u2013LUMO, NBO, ESP analysis, thermodynamic parameters of a natural bioactive compound with anticancer potential of 2-(hydroxymethyl)anthraquinone","volume":"150","author":"Balachandran","year":"2015","journal-title":"Spectrochim. Acta Part. A Mol. Biomol. Spectrosc."},{"key":"10.1016\/j.compbiolchem.2026.109396_bib6","doi-asserted-by":"crossref","first-page":"99","DOI":"10.1016\/j.jmgm.2016.03.008","article-title":"\u2018Journal of molecular graphics and modelling virtual screening of eighteen million compounds against dengue virus: combined molecular docking and molecular dynamics simulations study","volume":"66","author":"Bano","year":"2016","journal-title":"J. Mol. Graph. Model."},{"key":"10.1016\/j.compbiolchem.2026.109396_bib7","article-title":"Comprehensive review of anticancer hybridized multitargeting HDAC inhibitors","volume":"208","author":"Bass","year":"2020","journal-title":"Eur. J. Med. Chem."},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109396_bib8","first-page":"18","article-title":"Quantum chemical descriptors of some P-aminophenyl tetrathiafulvalenes through density functional theory ( DFT)","volume":"9","author":"Bendjeddou","year":"2016","journal-title":"Rasayan J. Chem."},{"issue":"11","key":"10.1016\/j.compbiolchem.2026.109396_bib9","doi-asserted-by":"crossref","first-page":"1450","DOI":"10.3390\/ph4111450","article-title":"Anti-inflammatory drug design using a molecular hybridization approach","volume":"4","author":"Bosquesi","year":"2011","journal-title":"Pharmaceuticals"},{"key":"10.1016\/j.compbiolchem.2026.109396_bib10","doi-asserted-by":"crossref","unstructured":"Cedeno, R. et al. (2025) \u2018Evaluating the Diversity and Target Addressability of DELs using Scaffold Analysis and Machine Learning\u2019. Available at: https:\/\/doi.org\/10.1021\/acsmedchemlett.4c00505.","DOI":"10.1021\/acsmedchemlett.4c00505"},{"key":"10.1016\/j.compbiolchem.2026.109396_bib11","doi-asserted-by":"crossref","unstructured":"Chapman. et al. (2011) \u2018Improved Survival with Vemurafenib in Melanoma with BRAF V600E Mutation\u2019, pp. 2507\u20132516, doi:10.1056\/NEJMoa1103782.","DOI":"10.1056\/NEJMoa1103782"},{"key":"10.1016\/j.compbiolchem.2026.109396_bib12","doi-asserted-by":"crossref","DOI":"10.1038\/s41598-026-44640-z","article-title":"silico evaluation of FDA- approved antivirals and corticosteroids against SARS-CoV-2","volume":"16","author":"Chhetri","year":"2026","journal-title":"Sci. Rep."},{"issue":"4","key":"10.1016\/j.compbiolchem.2026.109396_bib13","article-title":"molecular docking and molecular dynamics simulations assisted identification of novel transcriptional repressor EthR inhibitors to target Mycobacterium tuberculosis\u2019, Heliyon","volume":"11","author":"Chikhale","year":"2025","journal-title":"Heliyon Gener. AI"},{"issue":"17","key":"10.1016\/j.compbiolchem.2026.109396_bib14","doi-asserted-by":"crossref","first-page":"1829","DOI":"10.2174\/092986707781058805","article-title":"Molecular hybridization: a useful tool in the design of new drug prototypes","volume":"14","author":"Claudio","year":"2007","journal-title":"Curr. Med. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109396_bib15","doi-asserted-by":"crossref","unstructured":"Dang, N. Le et al. (2017) \u2018Computational Approach to Structural Alerts: Furans, Phenols, Nitroaromatics, and Thiophenes\u2019. Available at: https:\/\/doi.org\/10.1021\/acs.chemrestox.6b00336.","DOI":"10.1021\/acs.chemrestox.6b00336"},{"issue":"9","key":"10.1016\/j.compbiolchem.2026.109396_bib16","doi-asserted-by":"crossref","DOI":"10.1016\/j.drudis.2025.104443","article-title":"Comparative analysis of molecular 3D metrics in fragment space and beyond","volume":"30","author":"Dekker","year":"2025","journal-title":"Drug. Discov. Today"},{"key":"10.1016\/j.compbiolchem.2026.109396_bib17","doi-asserted-by":"crossref","unstructured":"Duan, Y. et al. (2025) \u2018Rational design of the linkers in targeting chimeras\u2019, pp. 17595\u201317610. Available at: https:\/\/doi.org\/10.1039\/d5sc04859a.","DOI":"10.1039\/D5SC04859A"},{"key":"10.1016\/j.compbiolchem.2026.109396_bib18","doi-asserted-by":"crossref","unstructured":"Eberhardt, J. et al. (2021) \u2018AutoDock Vina 1.2.0: New Docking Methods, Expanded Force Field, and Python Bindings\u2019. Available at: https:\/\/doi.org\/10.1021\/acs.jcim.1c00203.","DOI":"10.26434\/chemrxiv.14774223.v1"},{"key":"10.1016\/j.compbiolchem.2026.109396_bib19","doi-asserted-by":"crossref","DOI":"10.1021\/jm000292e","article-title":"Prediction of drug absorption using multivariate statistics","author":"Egan","year":"2000","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109396_bib20","doi-asserted-by":"crossref","first-page":"55","DOI":"10.1021\/cc9800071","article-title":"\u2018A knowledge-based approach in designing combinatorial or medicinal chemistry libraries for drug discovery. 1. A Qualitative and quantitative characterization of known drug databases","author":"Ghose","year":"1999","journal-title":"J. Comb. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109396_bib21","first-page":"1","article-title":"Chemoinformatics-based enumeration of chemical libraries: a tutorial","author":"Gonz\u00e1lez","year":"2020","journal-title":"J. Chemin.-."},{"issue":"11","key":"10.1016\/j.compbiolchem.2026.109396_bib22","doi-asserted-by":"crossref","DOI":"10.3390\/ijms21113922","article-title":"Investigation of some antiviral N-heterocycles as COVID 19 drug: molecular docking and DFT calculations","volume":"21","author":"Hagar","year":"2020","journal-title":"Int. J. Mol. Sci."},{"issue":"2","key":"10.1016\/j.compbiolchem.2026.109396_bib23","doi-asserted-by":"crossref","first-page":"190","DOI":"10.1111\/j.1755-148X.2010.00685.x","article-title":"PLX4032, a selective BRAF(V600E) kinase inhibitor, activates the ERK pathway and enhances cell migration and proliferation of BRAF melanoma cells","volume":"23","author":"Halaban","year":"2010","journal-title":"Pigment. Cell. Melanoma Res."},{"key":"10.1016\/j.compbiolchem.2026.109396_bib24","doi-asserted-by":"crossref","unstructured":"Hamilton, D.J. et al. (2022) \u2018Puckering the Planar Landscape of Fragments: Design and Synthesis of a 3D Cyclobutane Fragment Library\u2019, 202200113. Available at: https:\/\/doi.org\/10.1002\/cmdc.202200113.","DOI":"10.1002\/cmdc.202200113"},{"issue":"ember 2023","key":"10.1016\/j.compbiolchem.2026.109396_bib25","first-page":"232","article-title":"Molecular docking studies of some benzoxazole and benzothiazole derivatives as VEGFR-2 target inhibitors","volume":"2","author":"Hamza","year":"2024","journal-title":"silico Des. MD Simul. Pharmacokinet. DFT Stud. \u2019"},{"key":"10.1016\/j.compbiolchem.2026.109396_bib26","doi-asserted-by":"crossref","DOI":"10.3389\/fmolb.2020.00105","article-title":"Novel quinazolin-2,4-dione hybrid molecules as possible inhibitors against malaria: synthesis and in silico molecular docking studies","author":"Haredi Abdelmonsef","year":"2020","journal-title":"Front. Mol. Biosci."},{"issue":"February","key":"10.1016\/j.compbiolchem.2026.109396_bib27","doi-asserted-by":"crossref","first-page":"357","DOI":"10.1038\/s41586-020-2649-2","article-title":"Array programming with NumPy","volume":"585","author":"Harris","year":"2020","journal-title":"Nature"},{"issue":"2","key":"10.1016\/j.compbiolchem.2026.109396_bib28","doi-asserted-by":"crossref","DOI":"10.1016\/j.ccell.2020.06.001","article-title":"Review oxidative stress in cancer","volume":"38","author":"Hayes","year":"2020","journal-title":"Cancer Cell."},{"key":"10.1016\/j.compbiolchem.2026.109396_bib29","first-page":"1","article-title":"Structural, computational and in silico studies of 4- bromo-3-flurobenzonitrile as anti-Alzheimer and anti-Parkinson agents","author":"Hegde","year":"2023","journal-title":"J. Biomol. Struct. Dyn."},{"issue":"6","key":"10.1016\/j.compbiolchem.2026.109396_bib30","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1007\/s12032-024-02385-7","article-title":"Common skin cancers and their association with other non-cutaneous primary malignancies: a review of the literature","volume":"41","author":"Holic","year":"2024","journal-title":"Med. Oncol."},{"key":"10.1016\/j.compbiolchem.2026.109396_bib31","first-page":"1","article-title":"Amphiphilic behavior of hydrogen in trisubstituted silanes induced by substituent controlled polarity inversion\u2019","volume":"2026","author":"Hruby","year":"2026","journal-title":"Commun. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109396_bib32","doi-asserted-by":"crossref","unstructured":"Hu, H. et al. (2024) \u2018A Collection of Useful Nuisance Compounds (CONS) for Interrogation of Bioassay Integrity\u2019. Available at: https:\/\/doi.org\/10.1021\/jacsau.4c00851.","DOI":"10.1021\/jacsau.4c00851"},{"key":"10.1016\/j.compbiolchem.2026.109396_bib33","doi-asserted-by":"crossref","unstructured":"Huang, Y.M., Kang, M. and Chang, C.A. (2014) \u2018Switches of hydrogen bonds during ligand \u2013 protein association processes determine binding kinetics\u2019, pp. 537\u2013548. Available at: https:\/\/doi.org\/10.1002\/jmr.2377.","DOI":"10.1002\/jmr.2377"},{"issue":"4","key":"10.1016\/j.compbiolchem.2026.109396_bib34","doi-asserted-by":"crossref","first-page":"1168","DOI":"10.1080\/07391102.2021.2017350","article-title":"DFT analysis and in silico exploration of drug- likeness, toxicity prediction, bioactivity score, and chemical reactivity properties of the urolithins","volume":"41","author":"Hussein","year":"2023","journal-title":"J. Biomol. Struct. Dyn."},{"issue":"9","key":"10.1016\/j.compbiolchem.2026.109396_bib35","article-title":"Targeting cancer using scaffold-hopping approaches: illuminating SAR to improve drug design\u2019","volume":"29","author":"Kalita","year":"2024","journal-title":"Drug. Discov. Today"},{"key":"10.1016\/j.compbiolchem.2026.109396_bib36","article-title":"silico studies of thiazole derivative towards its potential use against SARS-CoV-2: An intuition from an experimental and computational approach","author":"Karthik","year":"2025","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.compbiolchem.2026.109396_bib37","author":"Landrum","year":"2015","journal-title":"RDKit. Zenodo."},{"key":"10.1016\/j.compbiolchem.2026.109396_bib38","doi-asserted-by":"crossref","first-page":"6973","DOI":"10.1021\/jm049637+","article-title":"Drug evolution concept in drug design: 1. Hybridization method","author":"Lazar","year":"2004","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109396_bib39","doi-asserted-by":"crossref","DOI":"10.1016\/S0169-409X(96)00423-1","article-title":"Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings","author":"Lipinski","year":"1997","journal-title":"Adv. Drug. Deliv. Rev."},{"issue":"September 2025","key":"10.1016\/j.compbiolchem.2026.109396_bib40","article-title":"Unveiling the power of quinazoline derivatives: a new frontier in targeted cancer therapy","volume":"133","author":"Long","year":"2026","journal-title":"Bioorg. & Med. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109396_bib41","doi-asserted-by":"crossref","unstructured":"Matondo, A. et al. (2022) \u2018In silico Drug Repurposing of Anticancer Drug 5-FU and Analogues Against SARS-CoV-2 Main Protease: Molecular Docking, Molecular Dynamics Simulation, Pharmacokinetics and Chemical Reactivity Studies\u2019,doi: 10.2147\/AABC.S366111.","DOI":"10.26434\/chemrxiv-2021-gk1gt-v2"},{"key":"10.1016\/j.compbiolchem.2026.109396_bib42","doi-asserted-by":"crossref","first-page":"322","DOI":"10.2174\/157340908786786010","article-title":"Visualization of the chemical space in drug discovery","author":"Medina-Franco","year":"2008","journal-title":"Curr. Comput. -Aided Drug. Des."},{"key":"10.1016\/j.compbiolchem.2026.109396_bib43","article-title":"On the origins of three-dimensionality in drug-like molecules","volume":"8919","author":"Meyers","year":"2016","journal-title":"Future Med. Chem."},{"issue":"7","key":"10.1016\/j.compbiolchem.2026.109396_bib44","doi-asserted-by":"crossref","DOI":"10.2174\/0115734064280290240211170037","article-title":"A computational study of green tea extracts and their derivatives as potential inhibitors for squalene monooxygenase","volume":"20","author":"Mokgopa","year":"2024","journal-title":"Med. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109396_bib45","doi-asserted-by":"crossref","unstructured":"Mokgopa, K.P., Adeyinka, A.S. and Tshiluka, N.R. (2025) \u2018Triazine \u2013 Salicylate \u2013 Aniline Hybrids as Potential Anticancer Agents: Virtual Molecular Hybridization, ADMET, Molecular Docking, Molecular Dynamics, MMGBSA and DFT Studies\u2019, 2025. Available at: https:\/\/doi.org\/10.1155\/joch\/9134300.","DOI":"10.1155\/joch\/9134300"},{"issue":"16","key":"10.1016\/j.compbiolchem.2026.109396_bib46","doi-asserted-by":"crossref","first-page":"2785","DOI":"10.1002\/jcc.21256","article-title":"AutoDock4 and AutoDockTools4: automated docking with selective receptor flexibility","volume":"30","author":"Morris","year":"2009","journal-title":"J. Comput. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109396_bib47","doi-asserted-by":"crossref","DOI":"10.3390\/molecules26072039","article-title":"Charge transfer complexes of ketotifen with 2,3-dichloro-5,6-dicyano-p-benzoquinone and 7,7,8,8-tetracynoquodimethane: spectroscopic characterization","author":"Mostafa","year":"2021","journal-title":"Molecules"},{"issue":"12","key":"10.1016\/j.compbiolchem.2026.109396_bib48","doi-asserted-by":"crossref","DOI":"10.1021\/jm015507e","article-title":"Simple selection criteria for drug-like chemical matter","volume":"44","author":"Muegge","year":"2001","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109396_bib49","doi-asserted-by":"crossref","DOI":"10.1016\/j.molstruc.2024.138012","article-title":"\u2018Hydrazide-hydrazone \/ hydrazone as enabling linkers in anti-cancer drug discovery: A comprehensive review","volume":"1307","author":"Murugappan","year":"2024","journal-title":"J. Mol. Struct."},{"issue":"8","key":"10.1016\/j.compbiolchem.2026.109396_bib50","doi-asserted-by":"crossref","first-page":"4193","DOI":"10.1007\/s42250-024-01040-y","article-title":"Synthesis, Characterization, Antibacterial, and Molecular Docking and Dynamics Studies of Novel 2 \u2011 thioxoimidazolidin \u2011 4 \u2011 one Analogue\u2019","volume":"7","author":"Naser","year":"2024","journal-title":"Chem. Afr."},{"key":"10.1016\/j.compbiolchem.2026.109396_bib51","doi-asserted-by":"crossref","DOI":"10.1016\/j.rechem.2026.103273","article-title":"Linker-driven modulation of cinnamoyl \u2013 chloroquinoline hybrids: Synthesis, UV irradiation effect, biological evaluation, and molecular modelling","volume":"25","author":"Nemudzivhadi","year":"2026","journal-title":"Results Chem."},{"issue":"33","key":"10.1016\/j.compbiolchem.2026.109396_bib52","first-page":"1","article-title":"\u2018Open Babel\u2019","volume":"3","author":"O\u2019Boyle","year":"2011","journal-title":"J. Chemin.-."},{"issue":"P2","key":"10.1016\/j.compbiolchem.2026.109396_bib53","article-title":"Recent advances in imidazole-hybrid pharmacophores for anti-cancer applications","volume":"1351","author":"Pal","year":"2026","journal-title":"J. Mol. Struct."},{"key":"10.1016\/j.compbiolchem.2026.109396_bib54","first-page":"417","article-title":"\u2018Erlotinib binds both inactive and active conformations of the EGFR tyrosine kinase domain\u2019","volume":"423","author":"Park","year":"2012"},{"key":"10.1016\/j.compbiolchem.2026.109396_bib55","doi-asserted-by":"crossref","unstructured":"Parr, R.G. et al. (1978) \u2018Electronegativity: The density functional viewpoint\u2019, 3801. Available at: https:\/\/doi.org\/10.1063\/1.436185.","DOI":"10.1063\/1.436185"},{"key":"10.1016\/j.compbiolchem.2026.109396_bib56","doi-asserted-by":"crossref","unstructured":"R. Parthasarathi et al. (2005) \u2018Variation of electrophilicity during molecular vibrations\u2019, pp. 257\u2013266. Available at: https:\/\/doi.org\/10.1007\/s00214-005-0634-3.","DOI":"10.1007\/s00214-005-0634-3"},{"key":"10.1016\/j.compbiolchem.2026.109396_bib57","first-page":"1","article-title":"Molecular consortia \u2014 various structural and synthetic concepts for more effective therapeutics synthesis","volume":"19","author":"Pawe\u0142czyk","year":"2018"},{"issue":"10","key":"10.1016\/j.compbiolchem.2026.109396_bib58","doi-asserted-by":"crossref","first-page":"2499","DOI":"10.1021\/jm030563w","article-title":"Conformational analysis of drug-like molecules bound to proteins: an extensive study of ligand reorganization upon binding","volume":"47","author":"Perola","year":"2004","journal-title":"J. Med. Chem."},{"issue":"2","key":"10.1016\/j.compbiolchem.2026.109396_bib59","first-page":"9126","article-title":"Synthesis, spectral characterization, in vitro and in silico studies of benzodioxin pyrazoline derivatives","volume":"11","author":"Prabha","year":"2021","journal-title":"Biointerface Res. Appl. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109396_bib60","doi-asserted-by":"crossref","unstructured":"Prosser, K.E., Stokes, R.W. and Cohen, S.M. (2020) \u2018Evaluation of 3-Dimensionality in Approved and Experimental Drug Space\u2019. Available at: https:\/\/doi.org\/10.1021\/acsmedchemlett.0c00121.","DOI":"10.1021\/acsmedchemlett.0c00121"},{"key":"10.1016\/j.compbiolchem.2026.109396_bib61","doi-asserted-by":"crossref","first-page":"9943","DOI":"10.1038\/s41598-019-46287-5","article-title":"Dual Kit\/Aur Inhibitors as Chemosensitizing Agents for the Treatment of Melanoma: Design, Synthesis, Docking Studies and Functional Investigation","volume":"9","author":"Quattrini","year":"2019","journal-title":"Sci. Rep."},{"issue":"8","key":"10.1016\/j.compbiolchem.2026.109396_bib62","doi-asserted-by":"crossref","first-page":"3440","DOI":"10.1080\/07391102.2022.2050946","article-title":"Atomic level and structural understanding of natural ligands inhibiting Helicobacter pylori peptide deformylase through ligand and receptor based screening, SIFT, molecular dynamics and DFT \u2013 a structural computational approach\u2019","volume":"41","author":"Raj","year":"2023","journal-title":"J. Biomol. Struct. Dyn."},{"key":"10.1016\/j.compbiolchem.2026.109396_bib63","doi-asserted-by":"crossref","DOI":"10.3390\/ijms252312675","article-title":"Indian Medicinal Plant-Derived Phytochemicals as Potential Antidotes for Snakebite: A Pharmacoinformatic Study of Atrolysin Inhibitors","author":"Ravi","year":"2024","journal-title":"Int. J. Mol. Sci."},{"issue":"19","key":"10.1016\/j.compbiolchem.2026.109396_bib64","first-page":"2431","article-title":"Measuring and comparing structural fluctuation patterns in large protein datasets","volume":"28","author":"Reuter","year":"2012","journal-title":"\u2018S"},{"issue":"1","key":"10.1016\/j.compbiolchem.2026.109396_bib65","doi-asserted-by":"crossref","first-page":"23","DOI":"10.1007\/BF00141573","article-title":"GenStar: A method for de novo drug design","volume":"7","author":"Rotstein","year":"1993","journal-title":"J. Comput. -Aided Mol. Des."},{"key":"10.1016\/j.compbiolchem.2026.109396_bib66","series-title":"\u2018Gaussview, Version 6.1","article-title":"Semichem Inc., Shawnee Mission, K","author":"Roy Dennington","year":"2016"},{"key":"10.1016\/j.compbiolchem.2026.109396_bib67","first-page":"1","article-title":"Investigating the potential of 6-substituted 3-formyl chromone derivatives as anti \u2011 diabetic agents using in silico methods","author":"Saif","year":"2024","journal-title":"Sci. Rep."},{"key":"10.1016\/j.compbiolchem.2026.109396_bib68","doi-asserted-by":"crossref","DOI":"10.12688\/f1000research.21540.2","article-title":"Functional group and diversity analysis of BIOFACQUIM: A Mexican natural product database","volume":"8","author":"S\u00e1nchez-Cruz","year":"2020","journal-title":"F1000Research"},{"key":"10.1016\/j.compbiolchem.2026.109396_bib69","unstructured":"Schr\u00f6dinger, LLC. Maestro. Schr\u00f6dinger, LLC, New York, NY, USA , 2021."},{"key":"10.1016\/j.compbiolchem.2026.109396_bib70","doi-asserted-by":"crossref","unstructured":"Segodi, R.S. et al. (2026) \u2018Pyrazoline Derivatives: Synthesis, In Silico, Enzyme Kinetics Studies and Biological Activity against Cholinesterase, Lipoxygenase, and \u03b1 -Amylase\u2019, pp. 1\u201317. Available at: https:\/\/doi.org\/10.1002\/slct.202504686.","DOI":"10.1002\/slct.202504686"},{"key":"10.1016\/j.compbiolchem.2026.109396_bib71","first-page":"1","article-title":"Comparative analyses of structural features and scaffold diversity for purchasable compound libraries","author":"Shang","year":"2017","journal-title":"J. Chemin.-."},{"key":"10.1016\/j.compbiolchem.2026.109396_bib72","doi-asserted-by":"crossref","DOI":"10.1007\/s41939-026-01233-7","article-title":"Performance-based evaluation and UCS prediction of rice husk ash-stabilized expansive subgrade soil using experiments and explainable machine learning","author":"Sharma","year":"2026","journal-title":"' Multiscale Multidiscip. Model."},{"key":"10.1016\/j.compbiolchem.2026.109396_bib73","doi-asserted-by":"crossref","unstructured":"Simoben, C.V. et al. (2020) \u2018Pharmacoinformatic Investigation of Medicinal Plants from East Africa\u2019, 2000163, pp. 1\u201315. Available at: https:\/\/doi.org\/10.1002\/minf.202000163.","DOI":"10.1002\/minf.202000163"},{"issue":"9","key":"10.1016\/j.compbiolchem.2026.109396_bib74","doi-asserted-by":"crossref","DOI":"10.3390\/ph15091071","article-title":"Concept of Hybrid Drugs and Recent Advancements in Anticancer Hybrids","volume":"15","author":"Singh","year":"2022","journal-title":"Pharmaceuticals"},{"key":"10.1016\/j.compbiolchem.2026.109396_bib75","first-page":"1","article-title":"A molecular dynamics perspective into estrogen receptor inhibition by selective flavonoids as alternative therapeutic options","author":"Sinyani","year":"2022","journal-title":"J. Biomol. Struct. Dyn."},{"issue":"48","key":"10.1016\/j.compbiolchem.2026.109396_bib76","doi-asserted-by":"crossref","first-page":"46265","DOI":"10.1074\/jbc.M207135200","article-title":"Structure of the Epidermal Growth Factor Receptor Kinase Domain Alone and in Complex with a 4-Anilinoquinazoline Inhibitor *\u2019","volume":"277","author":"Stamos","year":"2002","journal-title":"J. Biol. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109396_bib77","doi-asserted-by":"crossref","first-page":"89","DOI":"10.1016\/j.cbpa.2019.03.002","article-title":"Histone deacetylases as an epigenetic pillar for the development of hybrid inhibitors in cancer","volume":"50","author":"Stazi","year":"2019","journal-title":"Curr. Opin. Chem. Biol."},{"key":"10.1016\/j.compbiolchem.2026.109396_bib78","doi-asserted-by":"crossref","unstructured":"Suresh, C.H. and Anila, S. (2023) \u2018Molecular Electrostatic Potential Topology Analysis of Noncovalent Interactions\u2019. Available at: https:\/\/doi.org\/10.1021\/acs.accounts.3c00193.","DOI":"10.1021\/acs.accounts.3c00193"},{"issue":"2","key":"10.1016\/j.compbiolchem.2026.109396_bib79","doi-asserted-by":"crossref","first-page":"378","DOI":"10.1016\/j.bmcl.2005.09.072","article-title":"The identification of potent and selective imidazole-based inhibitors of B-Raf kinase","volume":"16","author":"Takle","year":"2006","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"10.1016\/j.compbiolchem.2026.109396_bib80","doi-asserted-by":"crossref","first-page":"2","DOI":"10.1016\/j.addr.2015.01.009","article-title":"The application of in silico drug-likeness predictions in pharmaceutical research","volume":"86","author":"Tian","year":"2015","journal-title":"Adv. Drug. Deliv. Rev."},{"issue":"34","key":"10.1016\/j.compbiolchem.2026.109396_bib81","doi-asserted-by":"crossref","first-page":"3996","DOI":"10.1002\/anie.200200553","article-title":"Natural product hybrids as new leads for drug discovery","volume":"42","author":"Tietze","year":"2003","journal-title":"Angew. Chem. - Int. Ed."},{"key":"10.1016\/j.compbiolchem.2026.109396_bib82","article-title":"Computational and in vitro experimental investigations reveal anti-viral activity of licorice and glycyrrhizin against severe acute respiratory syndrome coronavirus 2","volume":"2021","author":"Tolah","year":"2021","journal-title":"Pharmaceuticals"},{"key":"10.1016\/j.compbiolchem.2026.109396_bib83","doi-asserted-by":"crossref","DOI":"10.1016\/j.chemolab.2025.105543","article-title":"\u2018Chemometrics and intelligent laboratory systems discovery of new anti-HIV candidate molecules with an AI-based multi-stage system approach using molecular docking and ADME predictions","volume":"267","author":"Uslu","year":"2025","journal-title":"Chemom. Intell. Lab. Syst."},{"key":"10.1016\/j.compbiolchem.2026.109396_bib84","doi-asserted-by":"crossref","first-page":"2615","DOI":"10.1021\/jm020017n","article-title":"Molecular properties that influence the oral bioavailability of drug candidates","author":"Veber","year":"2002","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109396_bib85","first-page":"1","article-title":"seaborn: statistical data visualization","volume":"6","author":"Waskom","year":"2021","journal-title":"Statement need\u2019"},{"key":"10.1016\/j.compbiolchem.2026.109396_bib86","doi-asserted-by":"crossref","first-page":"1250","DOI":"10.1021\/jm021053p","article-title":"A comparison of physicochemical property profiles of development and marketed oral drugs","volume":"2003","author":"Wenlock","year":"2003","journal-title":"J. Med. Chem."},{"key":"10.1016\/j.compbiolchem.2026.109396_bib87","doi-asserted-by":"crossref","unstructured":"Wu D. et al., (2025) \u2018Repurposing Artemisinin-Based Drugs from Antimalarial to Pan-Therapeutic: Pharmacological Promise and Therapeutic Challenges\u2019, doi:10.2147\/DDDT.S545163.","DOI":"10.2147\/DDDT.S545163"},{"key":"10.1016\/j.compbiolchem.2026.109396_bib88","doi-asserted-by":"crossref","DOI":"10.3390\/ijms26178409","article-title":"Artemisinin and its derivatives from molecular mechanisms to clinical applications: new horizons beyond antimalarials","author":"Xia","year":"2025","journal-title":"Int. J. Mol. Sci."},{"issue":"12","key":"10.1016\/j.compbiolchem.2026.109396_bib89","doi-asserted-by":"crossref","DOI":"10.1103\/PhysRevLett.126.128101","article-title":"Universal relation between instantaneous diffusivity and radius of gyration of proteins in aqueous solution","volume":"126","author":"Yamamoto","year":"2021","journal-title":"Phys. Rev. Lett."},{"key":"10.1016\/j.compbiolchem.2026.109396_bib90","doi-asserted-by":"crossref","first-page":"429","DOI":"10.1021\/ci025590u","article-title":"Prediction of aqueous solubility of organic compounds based on a 3D structure representation","author":"Yan","year":"2003","journal-title":"J. Chem. Inf. Comput. Sci."},{"issue":"13","key":"10.1016\/j.compbiolchem.2026.109396_bib91","first-page":"5518","article-title":"RG7204 ( PLX4032), a selective BRAF V600E inhibitor, displays potent antitumor activity in preclinical melanoma models","volume":"7204","author":"Yang","year":"2010"},{"issue":"June","key":"10.1016\/j.compbiolchem.2026.109396_bib92","doi-asserted-by":"crossref","first-page":"80","DOI":"10.1016\/j.tox.2018.07.003","article-title":"Intimate estrogen receptor- \u03b1 \/ ligand relationships signal biological activity","volume":"408","author":"Ye","year":"2018","journal-title":"Toxicology"},{"issue":"7","key":"10.1016\/j.compbiolchem.2026.109396_bib93","doi-asserted-by":"crossref","DOI":"10.3390\/v15071480","article-title":"Silico substrate-binding profiling for SARS-CoV-2 main protease (Mpro) using hexapeptide substrates","volume":"15","author":"Zabo","year":"2023","journal-title":"Viruses"}],"container-title":["Computational Biology and Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1476927126005232?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1476927126005232?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2026,9,30]],"date-time":"2026-09-30T21:48:44Z","timestamp":1790804924000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1476927126005232"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2027,2]]},"references-count":93,"alternative-id":["S1476927126005232"],"URL":"https:\/\/doi.org\/10.1016\/j.compbiolchem.2026.109396","relation":{},"ISSN":["1476-9271"],"issn-type":[{"value":"1476-9271","type":"print"}],"subject":[],"published":{"date-parts":[[2027,2]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Combined multi-parameter filtering and prioritization of a chemical library for cancer disease target","name":"articletitle","label":"Article Title"},{"value":"Computational Biology and Chemistry","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/j.compbiolchem.2026.109396","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"article","name":"content_type","label":"Content Type"},{"value":"\u00a9 2026 The Author(s). Published by Elsevier Ltd.","name":"copyright","label":"Copyright"}],"article-number":"109396"}}