{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,8]],"date-time":"2026-04-08T05:46:05Z","timestamp":1775627165847,"version":"3.50.1"},"reference-count":41,"publisher":"Oxford University Press (OUP)","issue":"5","license":[{"start":{"date-parts":[[2022,7,23]],"date-time":"2022-07-23T00:00:00Z","timestamp":1658534400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/academic.oup.com\/journals\/pages\/open_access\/funder_policies\/chorus\/standard_publication_model"}],"funder":[{"name":"Ramalingaswami Re-entry Fellowship","award":["BT\/HRD\/35\/02\/2006"],"award-info":[{"award-number":["BT\/HRD\/35\/02\/2006"]}]},{"DOI":"10.13039\/501100010803","name":"Department of Biotechnology","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100010803","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100007225","name":"Ministry of Science and Technology","doi-asserted-by":"publisher","award":["SRG\/2020\/000232"],"award-info":[{"award-number":["SRG\/2020\/000232"]}],"id":[{"id":"10.13039\/100007225","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001843","name":"Science and Engineering Research Board","doi-asserted-by":"publisher","id":[{"id":"10.13039\/501100001843","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Indraprastha Institute of Information Technology-Delhi","award":["23"],"award-info":[{"award-number":["23"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2022,9,20]]},"abstract":"<jats:title>Abstract<\/jats:title>\n               <jats:p>Artificial intelligence (AI)-based computational techniques allow rapid exploration of the chemical space. However, representation of the compounds into computational-compatible and detailed features is one of the crucial steps for quantitative structure\u2013activity relationship (QSAR) analysis. Recently, graph-based methods are emerging as a powerful alternative to chemistry-restricted fingerprints or descriptors for modeling. Although graph-based modeling offers multiple advantages, its implementation demands in-depth domain knowledge and programming skills. Here we introduce deepGraphh, an end-to-end web service featuring a conglomerate of established graph-based methods for model generation for classification or regression tasks. The graphical user interface of deepGraphh supports highly configurable parameter support for model parameter tuning, model generation, cross-validation and testing of the user-supplied query molecules. deepGraphh supports four widely adopted methods for QSAR analysis, namely, graph convolution network, graph attention network, directed acyclic graph and Attentive FP. Comparative analysis revealed that deepGraphh supported methods are comparable to the descriptors-based machine learning techniques. Finally, we used deepGraphh models to predict the blood\u2013brain barrier permeability of human and microbiome-generated metabolites. In summary, deepGraphh offers a one-stop web service for graph-based methods for chemoinformatics.<\/jats:p>","DOI":"10.1093\/bib\/bbac288","type":"journal-article","created":{"date-parts":[[2022,7,22]],"date-time":"2022-07-22T23:19:02Z","timestamp":1658531942000},"source":"Crossref","is-referenced-by-count":9,"title":["<i>deepGraphh<\/i>: AI-driven web service for graph-based quantitative structure\u2013activity relationship analysis"],"prefix":"10.1093","volume":"23","author":[{"given":"Vishakha","family":"Gautam","sequence":"first","affiliation":[{"name":"Department of Computational Biology, Indraprastha Institute of Information Technology-Delhi (IIIT-Delhi) , Okhla, Phase III, New Delhi-110020, India"}]},{"given":"Rahul","family":"Gupta","sequence":"additional","affiliation":[{"name":"Department of Computational Biology, Indraprastha Institute of Information Technology-Delhi (IIIT-Delhi) , Okhla, Phase III, New Delhi-110020, India"}]},{"given":"Deepti","family":"Gupta","sequence":"additional","affiliation":[{"name":"Department of Computational Biology, Indraprastha Institute of Information Technology-Delhi (IIIT-Delhi) , Okhla, Phase III, New Delhi-110020, India"}]},{"given":"Anubhav","family":"Ruhela","sequence":"additional","affiliation":[{"name":"Department of Computational Biology, Indraprastha Institute of Information Technology-Delhi (IIIT-Delhi) , Okhla, Phase III, New Delhi-110020, India"}]},{"given":"Aayushi","family":"Mittal","sequence":"additional","affiliation":[{"name":"Department of Computational Biology, Indraprastha Institute of Information Technology-Delhi (IIIT-Delhi) , Okhla, Phase III, New Delhi-110020, India"}]},{"given":"Sanjay Kumar","family":"Mohanty","sequence":"additional","affiliation":[{"name":"Department of Computational Biology, Indraprastha Institute of Information Technology-Delhi (IIIT-Delhi) , Okhla, Phase III, New Delhi-110020, India"}]},{"given":"Sakshi","family":"Arora","sequence":"additional","affiliation":[{"name":"Department of Computational Biology, Indraprastha Institute of Information Technology-Delhi (IIIT-Delhi) , Okhla, Phase III, New Delhi-110020, India"}]},{"given":"Ria","family":"Gupta","sequence":"additional","affiliation":[{"name":"Department of Computational Biology, Indraprastha Institute of Information Technology-Delhi (IIIT-Delhi) , Okhla, Phase III, New Delhi-110020, India"}]},{"given":"Chandan","family":"Saini","sequence":"additional","affiliation":[{"name":"Department of Computational Biology, Indraprastha Institute of Information Technology-Delhi (IIIT-Delhi) , Okhla, Phase III, New Delhi-110020, India"}]},{"given":"Debarka","family":"Sengupta","sequence":"additional","affiliation":[{"name":"Department of Computational Biology, Indraprastha Institute of Information Technology-Delhi (IIIT-Delhi) , Okhla, Phase III, New Delhi-110020, India"},{"name":"Department of Computer Science and Engineering, Indraprastha Institute of Information Technology-Delhi (IIIT-Delhi) , Okhla, Phase III, New Delhi-110020, India"},{"name":"Centre for Artificial Intelligence, Indraprastha Institute of Information Technology , New Delhi, India"}]},{"given":"Natarajan Arul","family":"Murugan","sequence":"additional","affiliation":[{"name":"Department of Computational Biology, Indraprastha Institute of Information Technology-Delhi (IIIT-Delhi) , Okhla, Phase III, New Delhi-110020, India"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-2837-9361","authenticated-orcid":false,"given":"Gaurav","family":"Ahuja","sequence":"additional","affiliation":[{"name":"Department of Computational Biology, Indraprastha Institute of Information Technology-Delhi (IIIT-Delhi) , Okhla, Phase III, New Delhi-110020, India"}]}],"member":"286","published-online":{"date-parts":[[2022,7,23]]},"reference":[{"key":"2022092013213633500_ref1","doi-asserted-by":"crossref","first-page":"1538","DOI":"10.1016\/j.drudis.2018.05.010","article-title":"Machine learning in chemoinformatics and drug discovery","volume":"23","author":"Lo","year":"2018","journal-title":"Drug Discov Today"},{"key":"2022092013213633500_ref2","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":"2022092013213633500_ref3","doi-asserted-by":"crossref","first-page":"4","DOI":"10.1186\/s13321-018-0258-y","article-title":"Mordred: a molecular descriptor calculator","volume":"10","author":"Moriwaki","year":"2018","journal-title":"J 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