{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,7]],"date-time":"2026-05-07T03:23:18Z","timestamp":1778124198799,"version":"3.51.4"},"reference-count":39,"publisher":"American Chemical Society (ACS)","issue":"4","license":[{"start":{"date-parts":[[2021,3,23]],"date-time":"2021-03-23T00:00:00Z","timestamp":1616457600000},"content-version":"unspecified","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by-nc-nd\/4.0\/"}],"funder":[{"DOI":"10.13039\/100006227","name":"Lawrence Livermore National Laboratory","doi-asserted-by":"publisher","award":["DE-AC52-07NA27344"],"award-info":[{"award-number":["DE-AC52-07NA27344"]}],"id":[{"id":"10.13039\/100006227","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100006227","name":"Lawrence Livermore National Laboratory","doi-asserted-by":"publisher","award":["LLNL-JRNL-804162"],"award-info":[{"award-number":["LLNL-JRNL-804162"]}],"id":[{"id":"10.13039\/100006227","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100000968","name":"American Heart Association","doi-asserted-by":"publisher","award":["TC02274"],"award-info":[{"award-number":["TC02274"]}],"id":[{"id":"10.13039\/100000968","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2021,4,26]]},"DOI":"10.1021\/acs.jcim.0c01306","type":"journal-article","created":{"date-parts":[[2021,3,23]],"date-time":"2021-03-23T14:56:33Z","timestamp":1616511393000},"page":"1583-1592","source":"Crossref","is-referenced-by-count":233,"title":["Improved Protein\u2013Ligand Binding Affinity Prediction with Structure-Based Deep Fusion Inference"],"prefix":"10.1021","volume":"61","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-9510-6662","authenticated-orcid":true,"given":"Derek","family":"Jones","sequence":"first","affiliation":[{"name":"Global Security Computing Applications Division, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California 94550, United States"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-7032-0999","authenticated-orcid":true,"given":"Hyojin","family":"Kim","sequence":"additional","affiliation":[{"name":"Center for Applied Scientific Computing, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California 94550, United States"}]},{"given":"Xiaohua","family":"Zhang","sequence":"additional","affiliation":[{"name":"Biosciences and Biotechnology Division, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California 94550, United States"}]},{"given":"Adam","family":"Zemla","sequence":"additional","affiliation":[{"name":"Global Security Computing Applications Division, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California 94550, United States"}]},{"given":"Garrett","family":"Stevenson","sequence":"additional","affiliation":[{"name":"Computational Engineering Division, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California 94550, United States"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-3993-9077","authenticated-orcid":true,"given":"W. F. Drew","family":"Bennett","sequence":"additional","affiliation":[{"name":"Biosciences and Biotechnology Division, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California 94550, United States"}]},{"given":"Daniel","family":"Kirshner","sequence":"additional","affiliation":[{"name":"Biosciences and Biotechnology Division, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California 94550, United States"}]},{"given":"Sergio E.","family":"Wong","sequence":"additional","affiliation":[{"name":"Biosciences and Biotechnology Division, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California 94550, United States"}]},{"given":"Felice C.","family":"Lightstone","sequence":"additional","affiliation":[{"name":"Biosciences and Biotechnology Division, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California 94550, United States"}]},{"given":"Jonathan E.","family":"Allen","sequence":"additional","affiliation":[{"name":"Global Security Computing Applications Division, Lawrence Livermore National Laboratory, 7000 East Avenue, Livermore, California 94550, United States"}]}],"member":"316","published-online":{"date-parts":[[2021,3,23]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btq112"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1002\/wcms.1225"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1021\/acscentsci.8b00507"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.7717\/peerj.7362"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.6b00740"},{"key":"ref6\/cit6","doi-asserted-by":"crossref","unstructured":"Cheron, G.; Laptev, I.; Schmid, C. In  P-CNN: Pose-Based CNN Features for Action Recognition, 2015 IEEE International Conference on Computer Vision (ICCV); Santiago, Chile, 2015; pp 3218\u20133226.","DOI":"10.1109\/ICCV.2015.368"},{"key":"ref7\/cit7","doi-asserted-by":"crossref","unstructured":"Huang, Y.; Lai, S.H.; Tai, S.H. In  Human Action Recognition Based on Temporal Pose CNN and Multi-dimensional Fusion, Computer Vision\u2014ECCV 2018 Workshops; Cham, 2019; pp 426\u2013440.","DOI":"10.1007\/978-3-030-11012-3_33"},{"key":"ref8\/cit8","doi-asserted-by":"crossref","unstructured":"Roitberg, A.; Pollert, T.; Haurilet, M.; Martin, M.; Stiefelhagen, R. In  Analysis of Deep Fusion Strategies for Multi-Modal Gesture Recognition, 2019 IEEE\/CVF Conference on Computer Vision and Pattern Recognition Workshops (CVPRW), 2019; 198\u2013206.","DOI":"10.1109\/CVPRW.2019.00029"},{"key":"ref9\/cit9","doi-asserted-by":"crossref","unstructured":"Yang, F.; Yang, J.; Jin, Z.; Wang, H. In  A Fusion Model for Road Detection based on Deep Learning and Fully Connected CRF, 2018 13th Annual Conference on System of Systems Engineering (SoSE), 2018; pp 29\u201336.","DOI":"10.1109\/SYSOSE.2018.8428696"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.8b00545"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gky949"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.7b00650"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jcim.9b00387"},{"key":"ref14\/cit14","doi-asserted-by":"crossref","unstructured":"Deng, J.; Dong, W.; Socher, R.; Li, L.J.; Li, K.; Fei-Fei, L. In  ImageNet: A Large-scale Hierarchical Image Database.Recognition (CVPR), 2009 IEEE Conference on Computer Vision and Pattern Recognition (CVPR), 2009; pp 248\u2013255.","DOI":"10.1109\/CVPR.2009.5206848"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1016\/j.bbagen.2020.129545"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23214"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/ci4005145"},{"key":"ref18\/cit18","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.21334"},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1039\/C4CP03179B"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.2174\/1568026616666161117112604"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/bty374"},{"key":"ref22\/cit22","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20084"},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00255"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1002\/(SICI)1096-987X(20000130)21:2<132::AID-JCC5>3.0.CO;2-P"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1186\/1758-2946-3-33"},{"key":"ref26\/cit26","unstructured":"Wallach, I.; Dzamba, M.; Heifets, A. AtomNet: A Deep Convolutional Neural Network for Bioactivity Prediction in Structure-based Drug Discovery. 2015, arXiv:1510.02855. arXiv.org e-Print archive. https:\/\/arxiv.org\/abs\/1510.02855 (accessed on Feb 5, 2021)."},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btx350"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1021\/acs.molpharmaceut.7b01134"},{"key":"ref29\/cit29","doi-asserted-by":"crossref","unstructured":"He, K.; Zhang, X.; Ren, S.; Sun, J. In  Deep Residual Learning for Image Recognition, 2016 IEEE Conference on Computer Vision and Pattern Recognition (CVPR), 2016; pp 770\u2013778.","DOI":"10.1109\/CVPR.2016.90"},{"key":"ref30\/cit30","unstructured":"Duvenaud, D.; Maclaurin, D.; Aguilera-Iparraguirre, J.; Gomez-Bombarelli, R.; Hirzel, T.; Aspuru-Guzik, A.; Adams, R. P. Convolutional Networks on Graphs for Learning Molecular Fingerprints. 2015, arXiv:1509.09292. arXiv.org e-Print archive. https:\/\/arxiv.org\/abs\/1509.09292 (accessed on Feb 5, 2021)."},{"key":"ref31\/cit31","unstructured":"Gilmer, J.; Schoenholz, S. S.; Riley, P. F.; Vinyals, O.; Dahl, G. E. Neural Message Passing for Quantum Chemistry. 2017, arXiv:1704.01212. arXiv.org e-Print archive. https:\/\/arxiv.org\/abs1704.01212 (accessed on Feb 5, 2021)."},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-016-9938-8"},{"key":"ref33\/cit33","unstructured":"Gomes, J.; Ramsundar, B.; Feinberg, E.; Pande, V. Atomic Convolutional Networks for Predicting Protein-Ligand Binding Affinity. 2017, arXiv:1703.10603. arXiv.org e-Print archive. https:\/\/arxiv.org\/abs\/1703.10603 (accessed on Feb 5, 2021)."},{"key":"ref34\/cit34","unstructured":"Li, Y.; Tarlow, D.; Brockschmidt, M.; Zemel, R. Gated Graph Sequence Neural Networks. 2017, arXiv:1511.05493. arXiv.org e-Print archive. https:\/\/arxiv.org\/abs\/1511.05493 (accessed Feb 5, 2021)."},{"key":"ref35\/cit35","unstructured":"Fey, M.; Lenssen, J. E. Fast Graph Representation Learning with PyTorch Geometric. 2019, arXiv:1903.02428. arXiv.org e-Print archive. https:\/\/arxiv.org\/abs\/1903.02428 (accessed Feb 5, 2021)."},{"key":"ref36\/cit36","doi-asserted-by":"publisher","DOI":"10.1093\/nar\/gkg571"},{"key":"ref37\/cit37","doi-asserted-by":"publisher","DOI":"10.1186\/1471-2105-8-S4-S10"},{"key":"ref38\/cit38","doi-asserted-by":"publisher","DOI":"10.1002\/prot.22551"},{"key":"ref39\/cit39","doi-asserted-by":"publisher","DOI":"10.1016\/j.jmgm.2018.06.005"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.0c01306","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.0c01306","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,27]],"date-time":"2023-04-27T08:31:21Z","timestamp":1682584281000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.0c01306"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2021,3,23]]},"references-count":39,"journal-issue":{"issue":"4","published-print":{"date-parts":[[2021,4,26]]}},"alternative-id":["10.1021\/acs.jcim.0c01306"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.0c01306","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2021,3,23]]}}}