{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,7,15]],"date-time":"2026-07-15T10:07:10Z","timestamp":1784110030037,"version":"3.55.0"},"reference-count":45,"publisher":"Oxford University Press (OUP)","issue":"5","license":[{"start":{"date-parts":[[2021,4,19]],"date-time":"2021-04-19T00:00:00Z","timestamp":1618790400000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/academic.oup.com\/journals\/pages\/open_access\/funder_policies\/chorus\/standard_publication_model"}],"funder":[{"DOI":"10.13039\/501100001809","name":"Natural Science Foundation of China","doi-asserted-by":"publisher","award":["LZ19H300001"],"award-info":[{"award-number":["LZ19H300001"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["81773632"],"award-info":[{"award-number":["81773632"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["21575128"],"award-info":[{"award-number":["21575128"]}],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]},{"name":"Key R&D Program of Zhejiang Province","award":["2020C03010"],"award-info":[{"award-number":["2020C03010"]}]},{"name":"National Key R&D Program of China","award":["2016YFA0501701"],"award-info":[{"award-number":["2016YFA0501701"]}]},{"name":"National Key R&D Program of China","award":["2016YFB0201700"],"award-info":[{"award-number":["2016YFB0201700"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":[],"published-print":{"date-parts":[[2021,9,2]]},"abstract":"<jats:title>Abstract<\/jats:title>\n               <jats:p>Accurate predictions of druggability and bioactivities of compounds are desirable to reduce the high cost and time of drug discovery. After more than five decades of continuing developments, quantitative structure\u2013activity relationship (QSAR) methods have been established as indispensable tools that facilitate fast, reliable and affordable assessments of physicochemical and biological properties of compounds in drug-discovery programs. Currently, there are mainly two types of QSAR methods, descriptor-based methods and graph-based methods. The former is developed based on predefined molecular descriptors, whereas the latter is developed based on simple atomic and bond information. In this study, we presented a simple but highly efficient modeling method by combining molecular graphs and molecular descriptors as the input of a modified graph neural network, called hyperbolic relational graph convolution network plus (HRGCN+). The evaluation results show that HRGCN+ achieves state-of-the-art performance on 11 drug-discovery-related datasets. We also explored the impact of the addition of traditional molecular descriptors on the predictions of graph-based methods, and found that the addition of molecular descriptors can indeed boost the predictive power of graph-based methods. The results also highlight the strong anti-noise capability of our method. In addition, our method provides a way to interpret models at both the atom and descriptor levels, which can help medicinal chemists extract hidden information from complex datasets. We also offer an HRGCN+'s online prediction service at https:\/\/quantum.tencent.com\/hrgcn\/.<\/jats:p>","DOI":"10.1093\/bib\/bbab112","type":"journal-article","created":{"date-parts":[[2021,3,12]],"date-time":"2021-03-12T20:10:03Z","timestamp":1615579803000},"source":"Crossref","is-referenced-by-count":63,"title":["Hyperbolic relational graph convolution networks plus: a simple but highly efficient QSAR-modeling method"],"prefix":"10.1093","volume":"22","author":[{"given":"Zhenxing","family":"Wu","sequence":"first","affiliation":[{"name":"Hangzhou Institute of Innovative Medicine, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Dejun","family":"Jiang","sequence":"additional","affiliation":[{"name":"State Key Lab of CAD&CG, Zhejiang University, Hangzhou 310058, Zhejiang, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Chang-Yu","family":"Hsieh","sequence":"additional","affiliation":[{"name":"Tencent Quantum Laboratory, Tencent, Shenzhen 518057, Guangdong, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Guangyong","family":"Chen","sequence":"additional","affiliation":[{"name":"Shenzhen Institutes of Advanced Technology, Shenzhen 518055, Guangdong, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Ben","family":"Liao","sequence":"additional","affiliation":[{"name":"Tencent Quantum Laboratory, Tencent, Shenzhen 518057, Guangdong, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Dongsheng","family":"Cao","sequence":"additional","affiliation":[{"name":"Xiangya School of Pharmaceutical Sciences, Central South University, Changsha, 410003, China"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Tingjun","family":"Hou","sequence":"additional","affiliation":[{"name":"Hangzhou Institute of Innovative Medicine, College of Pharmaceutical Sciences, Zhejiang University, Hangzhou 310058, Zhejiang, China"},{"name":"State Key Lab of CAD&CG, Zhejiang University, Hangzhou 310058, Zhejiang, China"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"286","published-online":{"date-parts":[[2021,4,19]]},"reference":[{"key":"2021090814534724100_ref1","doi-asserted-by":"crossref","first-page":"178","DOI":"10.1038\/194178b0","article-title":"Correlation of biological activity of phenoxyacetic acids with Hammett substituent constants and partition coefficients","volume":"194","author":"Hansch","year":"1962","journal-title":"Nature"},{"key":"2021090814534724100_ref2","doi-asserted-by":"crossref","first-page":"1616","DOI":"10.1021\/ja01062a035","article-title":"p-\u03c3-\u03c0 Analysis. 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