https://m2.mtmt.hu/ hun 2026-10-24 12:53 JournalArticle 31848994 APPROVED true Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Magyar tudósok krt 2, Budapest, 1117, Hungary Faculty of Pharmacy, University of Ljubljana, Aškerčeva 7, Ljubljana, 1000, Slovenia MS Metabolomic Research Laboratory, Research Centre for Natural Sciences, Magyar tudósok krt 2, Budapest, 1117, Hungary Export Date: 3 March 2021 CODEN: JCADE Correspondence Address: Keserű, G.M.; Medicinal Chemistry Research Group, Magyar tudósok krt 2, Hungary; email: keseru.gyorgy@ttk.hu Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Magyar tudósok krt 2, Budapest, 1117, Hungary Faculty of Pharmacy, University of Ljubljana, Aškerčeva 7, Ljubljana, 1000, Slovenia MS Metabolomic Research Laboratory, Research Centre for Natural Sciences, Magyar tudósok krt 2, Budapest, 1117, Hungary Export Date: 4 March 2021 CODEN: JCADE Correspondence Address: Keserű, G.M.; Medicinal Chemistry Research Group, Magyar tudósok krt 2, Hungary; email: keseru.gyorgy@ttk.hu Funding details: Marie Curie Funding details: Javna Agencija za Raziskovalno Dejavnost RS, ARRS, L1-8157, P1-0208, Z1-1859 Funding details: National Research, Development and Innovation Office, 2017-1.2.1-NKP-2017-00002, K111862, PD124598 Funding text 1: Open Access funding provided by ELKH Research Centre for Natural Sciences. This work has been supported by the Marie Sklodowska Curie Action (MSCA) Innovative Training Network grant FRAGNET, by the National Office for Research, Development and Innovation (2017-1.2.1-NKP-2017-00002, K111862 and PD124598 Grants), and by Slovenian Research Agency—ARRS (Grants Z1-1859, P1-0208 and L1-8157). 0 false 2026-10-21T02:21:05.567+0000 2025-02-25T23:02:14.598+0000 2021-02-04T16:07:27.738+0000 true 10068805 Bajusz Dávid /api/admin/10068805 Admin Bajusz Dávid (MTA TTK SZKI admin5) true 2025-05-08T14:59:12.260+0000 Admin 10023792 /api/admin/10023792 Suchanek-Lukács Margit (Admin 3, admin) Suchanek-Lukács Margit true 10023792 true Admin 10067876 /api/admin/10067876 Ladányi Gusztáv (MTMT API user, admin) Ladányi Gusztáv true true 2024-10-17T16:35:19.342+0000 true false true 24 24 /api/publicationtype/24 PublicationType Folyóiratcikk 1 true 24 JournalArticle true 10000059 Article true 24 24 /api/publicationtype/24 PublicationType Folyóiratcikk 1 true 24 JournalArticle /api/subtype/10000059 Szakcikk SubType Szakcikk (Folyóiratcikk) 101 true 10000059 true 1 /api/category/1 Category Tudományos true 1 Scarpino, Andrea true true /api/journal/2395 REVIEWED JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN 0920-654X 1573-4951 true false 2395 false 2395 true 0920-654X 1573-4951 Journal FOREIGN 35 2 223 244 223 22 2021 Here we present WIDOCK, a virtual screening protocol that supports the selection of diverse electrophiles as covalent inhibitors by incorporating ligand reactivity towards cysteine residues into AutoDock4. WIDOCK applies the reactive docking method (Backus et al. in Nature 534:570–574, 2016) and extends it into a virtual screening tool by introducing facile experimental or computational parametrization and a ligand focused evaluation scheme together with a retrospective and prospective validation against various therapeutically relevant targets. Parameters accounting for ligand reactivity are derived from experimental reaction kinetic data or alternatively from computed reaction barriers. The performance of this docking protocol was first evaluated by investigating compound series with diverse warhead chemotypes against KRAS<jats:sup>G12C</jats:sup>, MurA and cathepsin B. In addition, WIDOCK was challenged on larger electrophilic libraries screened against OTUB2 and NUDT7. These retrospective analyses showed high sensitivity in retrieving experimental actives, by also leading to superior ROC curves, AUC values and better enrichments than the standard covalent docking tool available in AutoDock4 when compound collections with diverse warheads were investigated. Finally, we applied WIDOCK for the prospective identification of covalent human MAO-A inhibitors acting via a new mechanism by binding to Cys323. The inhibitory activity of several predicted compounds was experimentally confirmed and the labelling of Cys323 was proved by subsequent MS/MS measurements. These findings demonstrate the usefulness of WIDOCK as a warhead-sensitive, covalent virtual screening protocol. true 2021 true true true false false GOLD 2026-10-21 true https://doi.org/10.1007/s10822-020-00371-5 29 0 29 27 1 29 29 29 19 29 29 27 27 27 2 0 29 27 29 27 0 3 3 Folyóiratcikk Journal Article 24 29 Könyvrészlet Chapter in Book 25 0 Könyv Book 23 0 Egyéb konferenciaközlemény Conference paper 31 0 Egyéb konferenciakötet Conference proceedings 32 0 Oltalmi formák Protection forms 26 0 Disszertáció Thesis 28 0 Egyéb Miscellaneous 29 0 Alkotás Achievement 22 0 Kutatási adat Research data 33 0 Folyóiratcikk Journal Article 24 0 0 0 Könyvrészlet Chapter in Book 25 0 0 0 Könyv Book 23 0 0 0 Egyéb konferenciaközlemény Conference paper 31 0 0 0 Egyéb konferenciakötet Conference proceedings 32 0 0 0 Oltalmi formák Protection forms 26 0 0 0 Disszertáció Thesis 28 0 0 0 Egyéb Miscellaneous 29 0 0 0 Alkotás Achievement 22 0 0 0 Kutatási adat Research data 33 0 0 0 2021 0 1 0 1 0 2022 0 7 6 7 6 2023 0 10 10 10 10 2024 0 2 2 2 2 2025 0 5 5 5 5 2026 0 4 4 4 4 Q2 false false false false 2021-02-03T16:07:41.019+0000 Gyógyszerkémiai Kutatócsoport (HRN TTK / SZKI); Műszercentrum (TTK) 6 31 2 8 0 true 10023792 10067876 Language 10002 /api/language/10002 Angol Angol English true 2 true PersonAuthorship 95338571 /api/authorship/95338571 Scarpino, Andrea [Scarpino, Andrea (kémiai tudományok), szerző] Gyógyszerkémiai Kutatócsoport (HRN TTK / SZKI) 1 0.125 true false false Author 10061377 /api/author/10061377 Scarpino Andrea (kémiai tudományok) Scarpino Andrea true 10061377 true Scarpino Andrea true false false AuthorshipType 1 /api/authorshiptype/1 Szerző 0 true 0 true false true PersonAuthorship 95338572 /api/authorship/95338572 Petri, László [Petri, László (szerves kémia, gy...), szerző] Gyógyszerkémiai Kutatócsoport (HRN TTK / SZKI) 2 0.125 false false false Author 10053848 /api/author/10053848 Petri László (szerves kémia, gyógyszerkémia) Petri László true 10053848 true Petri László true false false AuthorshipType 1 /api/authorshiptype/1 Szerző 0 true 0 true false true PersonAuthorship 95338573 /api/authorship/95338573 Knez, Damijan 3 0.125 false false false Knez Damijan true false false AuthorshipType 1 /api/authorshiptype/1 Szerző 0 true 0 true false true PersonAuthorship 95338574 /api/authorship/95338574 Imre, Tímea [Imre, Timea (Tömegspektrometria), szerző] Műszercentrum (TTK) 4 0.125 false false false Author 10014805 /api/author/10014805 Imre Timea (Tömegspektrometria) Imre Timea true 10014805 true Imre Tímea true false false AuthorshipType 1 /api/authorshiptype/1 Szerző 0 true 0 true false true PersonAuthorship 95338575 /api/authorship/95338575 Ábrányi-Balogh, Péter [Ábrányi-Balogh, Péter (szerves kémia), szerző] Gyógyszerkémiai Kutatócsoport (HRN TTK / SZKI) 5 0.125 false false false Author 10042926 /api/author/10042926 Ábrányi-Balogh Péter (szerves kémia) Ábrányi-Balogh Péter true 10042926 true Ábrányi-Balogh Péter true false false AuthorshipType 1 /api/authorshiptype/1 Szerző 0 true 0 true false true PersonAuthorship 95338576 /api/authorship/95338576 Ferenczy, György G. 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(2021) JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN 0920-654X 1573-4951 35 2 223-244<div class="JournalArticle Publication long-list"> <div class="authors"> <img title="Forrásközlemény" style="float: left" src="/frontend/resources/grid/publication-core-icon.png"> <img title="Idézőközlemény" style="float: left" src="/frontend/resources/grid/publication-citation-icon.png"> <div class="autype autype0"> <span class="author-name" mtid="10061377"><a href="/gui2/?type=authors&mode=browse&sel=10061377" target="_blank">Scarpino Andrea (<span class="authorship-author-name">Scarpino Andrea</span> <span class="authorAux-mtmt"> kémiai tudományok</span>) </a> </span> <span class="author-affil"><span title="Természettudományi Kutatóközpont">TTK</span>/<span title="Szerves Kémiai Intézet">SZKI</span>/Gyógyszerkémiai Kutatócsoport</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10053848"><a href="/gui2/?type=authors&mode=browse&sel=10053848" target="_blank">Petri László (<span class="authorship-author-name">Petri László</span> <span class="authorAux-mtmt"> szerves kémia, gyógyszerkémia</span>) </a> </span> <span class="author-affil"><span title="Természettudományi Kutatóközpont">TTK</span>/<span title="Szerves Kémiai Intézet">SZKI</span>/Gyógyszerkémiai Kutatócsoport</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" >Knez Damijan </span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10014805"><a href="/gui2/?type=authors&mode=browse&sel=10014805" target="_blank">Imre Tímea (<span class="authorship-author-name">Imre Timea</span> <span class="authorAux-mtmt"> Tömegspektrometria</span>) </a> </span> <span class="author-affil"><span title="Természettudományi Kutatóközpont">TTK</span>/Műszercentrum</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10042926"><a href="/gui2/?type=authors&mode=browse&sel=10042926" target="_blank">Ábrányi-Balogh Péter (<span class="authorship-author-name">Ábrányi-Balogh Péter</span> <span class="authorAux-mtmt"> szerves kémia</span>) </a> </span> <span class="author-affil"><span title="Természettudományi Kutatóközpont">TTK</span>/<span title="Szerves Kémiai Intézet">SZKI</span>/Gyógyszerkémiai Kutatócsoport</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10006039"><a href="/gui2/?type=authors&mode=browse&sel=10006039" target="_blank">Ferenczy György G. (<span class="authorship-author-name">Ferenczy György</span> <span class="authorAux-mtmt"> Elméleti kémia, gyógyszerkutatás</span>) </a> </span> <span class="author-affil"><span title="Természettudományi Kutatóközpont">TTK</span>/<span title="Szerves Kémiai Intézet">SZKI</span>/Gyógyszerkémiai Kutatócsoport</span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" >Gobec Stanislav </span> ;&nbsp;&nbsp;&nbsp; <span class="author-name" mtid="10001451"><a href="/gui2/?type=authors&mode=browse&sel=10001451" target="_blank">Keserű György M. ✉ (<span class="authorship-author-name">Keserű György Miklós</span> <span class="authorAux-mtmt"> Gyógyszerkémia, gyógyszertervezés</span>) </a> </span> <span class="author-affil"><span title="Természettudományi Kutatóközpont">TTK</span>/<span title="Szerves Kémiai Intézet">SZKI</span>/Gyógyszerkémiai Kutatócsoport</span> </div> </div> <div class="title"><a href="/gui2/?mode=browse&params=publication;31848994" target="_blank">WIDOCK: a reactive docking protocol for virtual screening of covalent inhibitors</a></div> <div> <span class="journal-title">JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN</span> <span class="journal-issn">(<a target="_blank" href="https://portal.issn.org/resource/ISSN/0920-654X">0920-654X</a> <a target="_blank" href="https://portal.issn.org/resource/ISSN/1573-4951">1573-4951</a>)</span>: <span class="journal-volume">35</span> <span class="journal-issue">2</span> <span class="page"> pp 223-244 </span> <span class="year">(2021)</span> </div> <div class="pub-footer"> <span class="language" xmlns="http://www.w3.org/1999/html">Nyelv: Angol | </span> <span class="identifiers"> <span class="id identifier oa_GOLD" title=" Gold "> <a style="color:blue" title="10.1007/s10822-020-00371-5" target="_blank" href="https://doi.org/10.1007/s10822-020-00371-5"> DOI </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="000608385400001" target="_blank" href="https://www.webofscience.com/wos/woscc/full-record/000608385400001"> WoS </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="85100029520" target="_blank" href="http://www.scopus.com/record/display.url?origin=inward&eid=2-s2.0-85100029520"> Scopus </a> </span> <span class="id identifier oa_none" title="none"> <a style="color:blue" title="33458809" target="_blank" href="http://www.ncbi.nlm.nih.gov/entrez/query.fcgi?cmd=Retrieve&db=PubMed&list_uids=33458809&dopt=Abstract"> PubMed </a> </span> </span> <OnlyViewableByAuthor><div class="ratings"> <div class="journal-subject">Folyóirat szakterülete: Scopus - Computer Science Applications&nbsp;&nbsp;&nbsp;SJR indikátor:&nbsp;Q2</div> <div class="journal-subject">Folyóirat szakterülete: Scopus - Drug Discovery&nbsp;&nbsp;&nbsp;SJR indikátor:&nbsp;Q2</div> <div class="journal-subject">Folyóirat szakterülete: Scopus - Physical and Theoretical Chemistry&nbsp;&nbsp;&nbsp;SJR indikátor:&nbsp;Q2</div> </div></OnlyViewableByAuthor> <div class="publication-citation" style="margin-left: 0.5cm;"> <span title="Nyilvános idézőközlemények összesen, említések nélkül" class="citingPub-count">Nyilvános idéző összesen: 29</span> | Független: 27 | Függő: 2 | Nem jelölt: 0 | WoS jelölt: 29 | Scopus jelölt:&nbsp;19 | WoS/Scopus jelölt:&nbsp;29 | DOI jelölt:&nbsp;29 </div> <div class="publication-citation"> <a target="_blank" href="/api/publication?cond=citations.related;eq;31848994&sort=publishedYear,desc&sort=title"> Idézett közlemények száma: 3 </a> </div> <div class="mtid"><span class="long-pub-mtid">Közlemény: 31848994</span> | <span class="status-data status-APPROVED"> Nyilvános </span> Forrás Idéző | <span class="type-subtype">Folyóiratcikk ( Szakcikk ) </span> | <span class="pub-category">Tudományos</span> | <span class="publication-sourceOfData">kézi felvitel</span> </div> <div class="lastModified">Utolsó módosítás: 2025.02.26. 00:02 Ladányi Gusztáv (MTMT API user, admin) </div> <div class="lockedBy">Központi kezelésű 2024.10.17. 18:35 Suchanek-Lukács Margit (Admin 3, admin) Ladányi Gusztáv (MTMT API user, admin) </div> <pre class="comment" style="margin-top: 0; margin-bottom: 0;"><u>Megjegyzés</u>: Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Magyar tudósok krt 2, Budapest, 1117, Hungary Faculty of Pharmacy, University of Ljubljana, Aškerčeva 7, Ljubljana, 1000, Slovenia MS Metabolomic Research Laboratory, Research Centre for Natural Sciences, Magyar tudósok krt 2, Budapest, 1117, Hungary ...</pre> </div></div>