{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,11,6]],"date-time":"2025-11-06T18:02:00Z","timestamp":1762452120830,"version":"build-2065373602"},"reference-count":42,"publisher":"Springer Science and Business Media LLC","issue":"1","license":[{"start":{"date-parts":[[2025,6,23]],"date-time":"2025-06-23T00:00:00Z","timestamp":1750636800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.springernature.com\/gp\/researchers\/text-and-data-mining"},{"start":{"date-parts":[[2025,6,23]],"date-time":"2025-06-23T00:00:00Z","timestamp":1750636800000},"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":["J Comput Aided Mol Des"],"published-print":{"date-parts":[[2025,12]]},"DOI":"10.1007\/s10822-025-00612-5","type":"journal-article","created":{"date-parts":[[2025,6,23]],"date-time":"2025-06-23T09:43:08Z","timestamp":1750671788000},"update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["An in-vitro and in-silico approaches in exploring the molecular contact of COVID-19 antiviral drug molnupiravir with human serum albumin: effect of binding on protein structure"],"prefix":"10.1007","volume":"39","author":[{"given":"Mekala","family":"Prabhavathi","sequence":"first","affiliation":[]},{"given":"Bijaya Ketan","family":"Sahoo","sequence":"additional","affiliation":[]},{"given":"Anna Tanuja Safala","family":"Bodapati","sequence":"additional","affiliation":[]},{"given":"Bethala Samuel","family":"Raju","sequence":"additional","affiliation":[]}],"member":"297","published-online":{"date-parts":[[2025,6,23]]},"reference":[{"key":"612_CR1","doi-asserted-by":"publisher","first-page":"10793","DOI":"10.1021\/ja8031289","volume":"130","author":"OK Abou-Zied","year":"2008","unstructured":"Abou-Zied OK, Al-Shihi OI (2008) Characterization of subdomain IIA binding site of human serum albumin in its native, unfolded, and refolded states using small molecular probes. J Am Chem Soc 130:10793\u201310801. https:\/\/doi.org\/10.1021\/ja8031289","journal-title":"J Am Chem Soc"},{"key":"612_CR2","doi-asserted-by":"publisher","first-page":"5444","DOI":"10.1016\/j.bbagen.2013.06.018","volume":"1830","author":"W Bal","year":"2013","unstructured":"Bal W, Soko\u0142owska M, Kurowska E, Faller P (2013) Binding of transition metal ions to albumin: sites, affinities and rates. Biochim Biophys Acta-Gen Subj 1830:5444\u20135455. https:\/\/doi.org\/10.1016\/j.bbagen.2013.06.018","journal-title":"Biochim Biophys Acta-Gen Subj"},{"key":"612_CR3","doi-asserted-by":"publisher","first-page":"95","DOI":"10.1016\/j.procbio.2022.09.022","volume":"122","author":"P Shafaei","year":"2022","unstructured":"Shafaei P, Rastegari AA, Fouladgar M, Taheri-Kafrani A, Moshtaghie AA (2022) Insight into the binding of alpha-linolenic acid (ALA) on human serum albumin using spectroscopic and molecular dynamics (MD) studies. Process Biochem 122:95\u2013104. https:\/\/doi.org\/10.1016\/j.procbio.2022.09.022","journal-title":"Process Biochem"},{"key":"612_CR4","doi-asserted-by":"publisher","DOI":"10.1016\/j.molliq.2022.119042","author":"S Khashkhashi-Moghadam","year":"2022","unstructured":"Khashkhashi-Moghadam S, Ezazi-Toroghi S, Kamkar-Vatanparast M, Jouyaeian P, Mokaberi P et al (2022) Novel perspective into the interaction behavior study of the cyanidin with human serum albumin-holo transferrin complex: spectroscopic, calorimetric and molecular modeling approaches. J Mol Liq. https:\/\/doi.org\/10.1016\/j.molliq.2022.119042","journal-title":"J Mol Liq"},{"key":"612_CR5","doi-asserted-by":"publisher","DOI":"10.3390\/biom9060218","author":"A Parodi","year":"2019","unstructured":"Parodi A, Miao J, Soond SM, Rudzi\u0144ska M, Zamyatnin AA Jr (2019) Albumin nanovectors in cancer therapy and imaging. Biomolecules. https:\/\/doi.org\/10.3390\/biom9060218","journal-title":"Biomolecules"},{"key":"612_CR6","doi-asserted-by":"publisher","first-page":"171","DOI":"10.1016\/j.jconrel.2008.05.010","volume":"132","author":"F Kratz","year":"2008","unstructured":"Kratz F (2008) Albumin as a drug carrier: design of prodrugs, drug conjugates and nanoparticles. J Control Release 132:171\u2013183. https:\/\/doi.org\/10.1016\/j.jconrel.2008.05.010","journal-title":"J Control Release"},{"key":"612_CR7","doi-asserted-by":"publisher","DOI":"10.1016\/j.jphotobiol.2022.112542","author":"VF Ximenes","year":"2022","unstructured":"Ximenes VF (2022) Concomitant binding of two fluorescent probes at site-I of human serum albumin: the protein acting as a scaffold enabling fluorescence resonance energy transfer. J Photochem Photobiol B Biol. https:\/\/doi.org\/10.1016\/j.jphotobiol.2022.112542","journal-title":"J Photochem Photobiol B Biol"},{"key":"612_CR8","doi-asserted-by":"publisher","first-page":"1027","DOI":"10.1016\/j.ijbiomac.2022.07.177","volume":"217","author":"ATS Bodapati","year":"2022","unstructured":"Bodapati ATS, Sahoo BK, Ragaiahgari SR, Kandikonda L, Madku SR (2022) Deciphering the nature of binding of dexlansoprazole with DNA: biophysical and docking approaches. Int J Biol Macromol 217:1027\u20131036. https:\/\/doi.org\/10.1016\/j.ijbiomac.2022.07.177","journal-title":"Int J Biol Macromol"},{"key":"612_CR9","doi-asserted-by":"publisher","DOI":"10.1016\/j.bioorg.2022.106017","author":"B Zhou","year":"2022","unstructured":"Zhou B, Zhou H, Xu L, Cai R, Chen C, Chi B, Tuo X (2022) An insight into the interaction between Indisulam and human serum albumin: spectroscopic method, computer simulation and in vitro cytotoxicity assay. Bioorg Chem. https:\/\/doi.org\/10.1016\/j.bioorg.2022.106017","journal-title":"Bioorg Chem"},{"key":"612_CR10","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijantimicag.2020.106054","author":"A Sharma","year":"2020","unstructured":"Sharma A, Tiwari S, Deb MK, Marty JL (2020) Severe acute respiratory syndrome coronavirus-2 (SARS-CoV-2): a global pandemic and treatment strategies. Int J Antimicrob Agents. https:\/\/doi.org\/10.1016\/j.ijantimicag.2020.106054","journal-title":"Int J Antimicrob Agents"},{"key":"612_CR11","doi-asserted-by":"publisher","first-page":"662","DOI":"10.3390\/idr15060061","volume":"15","author":"I Karniadakis","year":"2023","unstructured":"Karniadakis I, Mazonakis N, Tsioutis C, Papadakis M, Markaki I, Spernovasilis N (2023) Oral molnupiravir and nirmatrelvir\/ritonavir for the treatment of COVID-19: a literature review with a focus on real-world evidence. Infect Dis Rep 15:662\u2013678","journal-title":"Infect Dis Rep"},{"key":"612_CR12","doi-asserted-by":"publisher","DOI":"10.1016\/j.virol.2023.109865","author":"AL Shiau","year":"2023","unstructured":"Shiau AL, Lee KH, Cho HY, Chuang TH, Yu MC, Wu CL, Wu SN (2023) Molnupiravir, a ribonucleoside antiviral prodrug against SARS-CoV-2, alters the voltage-gated sodium current and causes adverse events. Virology. https:\/\/doi.org\/10.1016\/j.virol.2023.109865","journal-title":"Virology"},{"key":"612_CR13","doi-asserted-by":"publisher","first-page":"855496","DOI":"10.3389\/fimmu.2022.855496","volume":"13","author":"L Tian","year":"2022","unstructured":"Tian L, Pang Z, Li M, Lou F, An X, Zhu S et al (2022) Molnnupiravir and its antiviral activity against COVID-19. Front Immunol 13:855496","journal-title":"Front Immunol"},{"key":"612_CR14","doi-asserted-by":"publisher","first-page":"740","DOI":"10.1038\/s41594-021-00651-0","volume":"28","author":"F Kabinger","year":"2021","unstructured":"Kabinger F, Stiller C, Schmitzov\u00e1 J, Dienemann C, Kokic G, Hillen HS, Cramer P (2021) Mechanism of molnupiravir-induced SARS-CoV-2 mutagenesis. Nat Struct Mol Biol 28:740\u2013746. https:\/\/doi.org\/10.1038\/s41594-021-00651-0","journal-title":"Nat Struct Mol Biol"},{"key":"612_CR15","doi-asserted-by":"publisher","first-page":"508","DOI":"10.1016\/j.jsps.2022.03.002","volume":"30","author":"L Kamal","year":"2022","unstructured":"Kamal L, Ramadan A, Farraj S, Bahig L, Ezzat S (2022) The pill of recovery; Molnupiravir for treatment of COVID-19 patients; a systematic review. Saudi Pharm J 30:508\u2013518","journal-title":"Saudi Pharm J"},{"key":"612_CR16","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2023.137032","author":"K Lavanya","year":"2024","unstructured":"Lavanya K, Babu PV, Bodapati ATS, Reddy RS, Madku SR, Sahoo BK (2024) Steady-state and 3D fluorescence study reveals the binding of a dicoumarol analogue in subdomain IIA of human serum capital albumin with structural variation. J Mol Struct. https:\/\/doi.org\/10.1016\/j.molstruc.2023.137032","journal-title":"J Mol Struct"},{"key":"612_CR17","doi-asserted-by":"publisher","DOI":"10.1016\/j.molliq.2023.121777","author":"ATS Bodapati","year":"2023","unstructured":"Bodapati ATS, Reddy RS, Lavanya K, Madku SR, Sahoo BK (2023) A comprehensive biophysical and theoretical study on the binding of dexlansoprazole with human serum albumin. J Mol Liq. https:\/\/doi.org\/10.1016\/j.molliq.2023.121777","journal-title":"J Mol Liq"},{"key":"612_CR18","doi-asserted-by":"publisher","DOI":"10.1155\/2013\/305081","author":"S Ranjbar","year":"2013","unstructured":"Ranjbar S, Shokoohinia Y, Ghobadi S, Bijari N, Gholamzadeh S, Moradi N et al (2013) Studies of the interaction between isoimperatorin and human serum albumin by multispectroscopic method: Identification of possible binding site of the compound using esterase activity of the protein. Sci World J. https:\/\/doi.org\/10.1155\/2013\/305081","journal-title":"Sci World J"},{"key":"612_CR19","doi-asserted-by":"publisher","DOI":"10.3390\/molecules27041265","author":"TA Wani","year":"2022","unstructured":"Wani TA, Alanazi MM, Alsaif NA, Bakheit AH, Zargar S, Alsalamy OM, Khan AA (2022) Interaction characterization of a tyrosine kinase inhibitor erlotinib with a model transport protein in the presence of quercetin: a drug-protein and drug-drug interaction investigation using multi-spectroscopic and computational approaches. Molecules. https:\/\/doi.org\/10.3390\/molecules27041265","journal-title":"Molecules"},{"key":"612_CR20","doi-asserted-by":"publisher","DOI":"10.1016\/j.ijbiomac.2023.125301","author":"K Lavanya","year":"2023","unstructured":"Lavanya K, Babu PV, Bodapati ATS, Reddy RS, Madku SR, Sahoo BK (2023) Binding of dicoumarol analog with DNA and its antioxidant studies: a biophysical insight by in-vitro and in-silico approaches. Int J Biol Macromol. https:\/\/doi.org\/10.1016\/j.ijbiomac.2023.125301","journal-title":"Int J Biol Macromol"},{"key":"612_CR21","doi-asserted-by":"publisher","first-page":"1520","DOI":"10.33263\/BRIAC122.15201525","volume":"12","author":"A Abd Halim","year":"2022","unstructured":"Abd Halim A, Ridzwan FW, Mohamad SB, Tayyab S (2022) Targeting the nalidixic acid binding site on human serum albumin through computational approach: a re-investigation. Biointerface Res Appl Chem 12:1520\u20131525. https:\/\/doi.org\/10.33263\/BRIAC122.15201525","journal-title":"Biointerface Res Appl Chem"},{"key":"612_CR22","doi-asserted-by":"publisher","DOI":"10.1016\/j.bioorg.2020.103972","author":"M Abdel-Motaal","year":"2020","unstructured":"Abdel-Motaal M, Almohawes K, Tantawy M (2020) Antimicrobial evaluation and docking study of some new substituted benzimidazole-2-yl derivatives. Bioorg Chem. https:\/\/doi.org\/10.1016\/j.bioorg.2020.103972","journal-title":"Bioorg Chem"},{"key":"612_CR23","doi-asserted-by":"publisher","first-page":"129","DOI":"10.1002\/pro.3289","volume":"27","author":"RA Laskowski","year":"2018","unstructured":"Laskowski RA, Jab\u0142o\u0144ska J, Pravda L, Va\u0159ekov\u00e1 RS, Thornton JM (2018) PDBsum: structural summeries of PDB entries. Prot Sci 27:129\u2013134. https:\/\/doi.org\/10.1002\/pro.3289","journal-title":"Prot Sci"},{"key":"612_CR24","doi-asserted-by":"publisher","first-page":"745","DOI":"10.1016\/j.ijbiomac.2022.11.137","volume":"225","author":"SR Madku","year":"2023","unstructured":"Madku SR, Sahoo BK, Lavanya K, Reddy RS, Bodapati ATS (2023) DNA binding studies of antifungal drug posaconazole using spectroscopic and molecular docking methods. Int J Biol Macromol 225:745\u2013756. https:\/\/doi.org\/10.1016\/j.ijbiomac.2022.11.137","journal-title":"Int J Biol Macromol"},{"key":"612_CR25","doi-asserted-by":"publisher","DOI":"10.1007\/s00210-024-03664-w","author":"BK Sahoo","year":"2024","unstructured":"Sahoo BK, Vani Madhuri Velavalapalli VK (2024) Deciphering the biophysical aspects of the interaction of 3,5,4\u2032-trihydroxy-trans-stilbene with ribonuclease A: spectroscopic and computational studies. Naunyn Schmiedebergs Arch. https:\/\/doi.org\/10.1007\/s00210-024-03664-w","journal-title":"Naunyn Schmiedebergs Arch"},{"key":"612_CR26","doi-asserted-by":"publisher","first-page":"56","DOI":"10.1016\/j.jpha.2015.07.001","volume":"128","author":"VD Suryawanshi","year":"2016","unstructured":"Suryawanshi VD, Walekar LS, Gore AH, Anbhule PV, Kolekar GB (2016) Spectroscopic analysis on the binding interaction of biologically active pyrimidine derivative with bovine serum albumin. J Pharm Biomed Anal 128:56\u201363. https:\/\/doi.org\/10.1016\/j.jpha.2015.07.001","journal-title":"J Pharm Biomed Anal"},{"key":"612_CR27","doi-asserted-by":"publisher","first-page":"15","DOI":"10.1016\/j.bbamem.2013.09.005","volume":"1838","author":"R Sridharan","year":"2014","unstructured":"Sridharan R, Zuber J, Connelly SM, Mathew E, Dumont ME (2014) Fluorescent approaches for understanding interactions of ligands with G protein-coupled receptors. Biochimi Biophys Acta Biomembr 1838:15\u201333. https:\/\/doi.org\/10.1016\/j.bbamem.2013.09.005","journal-title":"Biochimi Biophys Acta Biomembr"},{"key":"612_CR28","doi-asserted-by":"publisher","first-page":"332","DOI":"10.1016\/j.bioorg.2017.10.013","volume":"75","author":"R Joshi","year":"2017","unstructured":"Joshi R, Jadhao M, Kumar H, Ghosh SK (2017) Is the Sudlow site I of human serum albumin more generous to adopt prospective anti-cancer bioorganic compound than that of bovine: a combined spectroscopic and docking simulation approach. Bioorg Chem 75:332\u2013346. https:\/\/doi.org\/10.1016\/j.bioorg.2017.10.013","journal-title":"Bioorg Chem"},{"key":"612_CR29","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2021.131857","author":"MS Raghu","year":"2022","unstructured":"Raghu MS, Kumar KY, Veena K, Kumar CP, Almalki AS, Mani G et al (2022) Synthesis, characterization, antimicrobial and interaction studies of pteridines with human serum albumin: a combined multi-spectroscopic and computational study. J Mol Struct. https:\/\/doi.org\/10.1016\/j.molstruc.2021.131857","journal-title":"J Mol Struct"},{"key":"612_CR30","doi-asserted-by":"publisher","DOI":"10.1007\/s10895-023-03474-y","author":"BK Sahoo","year":"2023","unstructured":"Sahoo BK, Vani Madhuri Velavalapalli VK (2023) Assessing partial inhibition of ribonuclease a activity by curcumin through fluorescence spectroscopy and theoretical studies. J Fluoresc. https:\/\/doi.org\/10.1007\/s10895-023-03474-y","journal-title":"J Fluoresc"},{"key":"612_CR31","doi-asserted-by":"publisher","first-page":"168","DOI":"10.1016\/j.jphotochem.2018.12.001","volume":"372","author":"H Chugh","year":"2019","unstructured":"Chugh H, Kumar P, Tomar V, Kaur N, Sood D, Chandra R (2019) Interaction of noscapine with human serum albumin (HSA): a spectroscopic and molecular modelling approach. J Photochem Photobiol A Chem 372:168\u2013176. https:\/\/doi.org\/10.1016\/j.jphotochem.2018.12.001","journal-title":"J Photochem Photobiol A Chem"},{"key":"612_CR32","doi-asserted-by":"publisher","first-page":"1","DOI":"10.1155\/2012\/408057","volume":"2012","author":"B Liu","year":"2012","unstructured":"Liu B, Yang C, Yan X, Wang J, Lv Y (2012) Interaction of avelox with bovine serum albumin and effect of the coexistent drugs on the reaction. I J Anal Chem 2012:1\u20138. https:\/\/doi.org\/10.1155\/2012\/408057","journal-title":"I J Anal Chem"},{"key":"612_CR33","doi-asserted-by":"publisher","first-page":"392","DOI":"10.1002\/bip.20853","volume":"89","author":"L Whitmore","year":"2008","unstructured":"Whitmore L, Wallace BA (2008) Protein secondary structure analyses from circular dichroism spectroscopy: methods and reference databases. Biopolymers 89:392\u2013400. https:\/\/doi.org\/10.1002\/bip.20853","journal-title":"Biopolymers"},{"key":"612_CR34","doi-asserted-by":"publisher","DOI":"10.1016\/j.saa.2022.120868","author":"Z Li","year":"2022","unstructured":"Li Z, Sun Q, Zhao L, Gan N, Zhang Q, Yang J, Yi B, Liao X, Zhu D, Li H (2022) Study on the interaction between 2,6-dihydroxybenzoic acid nicotine salt and human serum albumin by multi-spectroscopy and molecular dynamics simulation. Spectrochim Acta A Mol Biomol Spectroscoc. https:\/\/doi.org\/10.1016\/j.saa.2022.120868","journal-title":"Spectrochim Acta A Mol Biomol Spectroscoc"},{"key":"612_CR35","doi-asserted-by":"publisher","DOI":"10.1016\/j.cbi.2021.109707","author":"S Zargar","year":"2021","unstructured":"Zargar S, Wani TA (2021) Exploring the binding mechanism and adverse toxic effects of persistent organic pollutant (dicofol) to human serum albumin: a biophysical, biochemical and computational approach. Chem-Biol Interact. https:\/\/doi.org\/10.1016\/j.cbi.2021.109707","journal-title":"Chem-Biol Interact"},{"key":"612_CR36","doi-asserted-by":"publisher","first-page":"53","DOI":"10.1016\/j.sjbs.2021.09.042","volume":"29","author":"AB Gurung","year":"2022","unstructured":"Gurung AB, Ali MA, Lee J, Farah MA, Al-Anazi KM, Sami H (2022) Molecular modelling studies unveil potential binding sites on human serum albumin for selected experimental and in silico COVID-19 drug candidate molecules. Saudi J Biol Sci 29:53\u201364. https:\/\/doi.org\/10.1016\/j.sjbs.2021.09.042","journal-title":"Saudi J Biol Sci"},{"key":"612_CR37","doi-asserted-by":"publisher","DOI":"10.1016\/j.molstruc.2022.132366","author":"EH Avdovi\u0107","year":"2022","unstructured":"Avdovi\u0107 EH, Milanovi\u0107 ZB, Mol\u010danov K, Roca S, Viki\u0107-Topi\u0107 D, Mrkali\u0107 EM, Jeli\u0107 RM, Markovi\u0107 ZS (2022) Synthesis, characterization and investigating the binding mechanism of novel coumarin derivatives with human serum albumin: spectroscopic and computational approach. J Mol Struct. https:\/\/doi.org\/10.1016\/j.molstruc.2022.132366","journal-title":"J Mol Struct"},{"key":"612_CR38","doi-asserted-by":"publisher","first-page":"169","DOI":"10.1016\/j.saa.2014.10.070","volume":"138","author":"N Shahabadi","year":"2015","unstructured":"Shahabadi N, Hadidi S, Feizi F (2015) Study on the interaction of antiviral drug \u2018Tenofovir\u2019 with human serum albumin by spectral and molecular modelling methods. Spectrochim Acta A Mol Biomol Spectrosc 138:169\u2013175. https:\/\/doi.org\/10.1016\/j.saa.2014.10.070","journal-title":"Spectrochim Acta A Mol Biomol Spectrosc"},{"key":"612_CR39","doi-asserted-by":"publisher","DOI":"10.1016\/j.cdc.2023.101034","author":"V Mallikanti","year":"2023","unstructured":"Mallikanti V, Thumma V, Matta R, Valluru KR, Konidena LNS, Boddu LS, Pochampally J (2023) Synthesis, antimicrobial activity and molecular docking of novel benzimidazole conjugated 1,2,3-triazole analogues. Chem Data Collect. https:\/\/doi.org\/10.1016\/j.cdc.2023.101034","journal-title":"Chem Data Collect"},{"key":"612_CR40","doi-asserted-by":"publisher","first-page":"618","DOI":"10.1016\/j.molstruc.2018.11.029","volume":"1180","author":"NJP Subhashini","year":"2019","unstructured":"Subhashini NJP, Kumar EP, Gurrapu N, Yerragunta V (2019) Design and synthesis of imidazolo-1,2,3-triazoles hybrid compounds by microwave-assisted method: evaluation as antioxidant and antimicrobial agents and molecular docking studies. J Mol Struct 1180:618\u2013628. https:\/\/doi.org\/10.1016\/j.molstruc.2018.11.029","journal-title":"J Mol Struct"},{"key":"612_CR41","doi-asserted-by":"publisher","first-page":"483","DOI":"10.1080\/07391102.2011.10508590","volume":"28","author":"H Vahedian-Movahed","year":"2011","unstructured":"Vahedian-Movahed H, Saberi MR, Chamani J (2011) Comparison of binding interactions of lomefloxacin to serum albumin and serum transferrin by resonance light scattering and fluorescence quenching methods. J Biomol Struct Dyn 28:483\u2013502. https:\/\/doi.org\/10.1080\/07391102.2011.10508590","journal-title":"J Biomol Struct Dyn"},{"key":"612_CR42","doi-asserted-by":"publisher","DOI":"10.1016\/j.saa.2021.120277","author":"N Li","year":"2022","unstructured":"Li N, Yang X, Chen F, Zeng G, Zhou L, Li X, Tuo X (2022) Spectroscopic and in silico insight into the interaction between dicofol and human serum albumin. Spectrochim Acta A Mol Biomol Spectrosc. https:\/\/doi.org\/10.1016\/j.saa.2021.120277","journal-title":"Spectrochim Acta A Mol Biomol Spectrosc"}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-025-00612-5.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/article\/10.1007\/s10822-025-00612-5\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-025-00612-5.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2025,11,6]],"date-time":"2025-11-06T17:55:59Z","timestamp":1762451759000},"score":1,"resource":{"primary":{"URL":"https:\/\/link.springer.com\/10.1007\/s10822-025-00612-5"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2025,6,23]]},"references-count":42,"journal-issue":{"issue":"1","published-print":{"date-parts":[[2025,12]]}},"alternative-id":["612"],"URL":"https:\/\/doi.org\/10.1007\/s10822-025-00612-5","relation":{},"ISSN":["0920-654X","1573-4951"],"issn-type":[{"type":"print","value":"0920-654X"},{"type":"electronic","value":"1573-4951"}],"subject":[],"published":{"date-parts":[[2025,6,23]]},"assertion":[{"value":"14 April 2025","order":1,"name":"received","label":"Received","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"7 June 2025","order":2,"name":"accepted","label":"Accepted","group":{"name":"ArticleHistory","label":"Article History"}},{"value":"23 June 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 have no relevant financial or non-financial interests to disclose.","order":2,"name":"Ethics","group":{"name":"EthicsHeading","label":"Conflict of interest"}}],"article-number":"34"}}