{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,8]],"date-time":"2026-01-08T05:11:54Z","timestamp":1767849114976,"version":"3.49.0"},"reference-count":33,"publisher":"American Chemical Society (ACS)","issue":"4","license":[{"start":{"date-parts":[[2017,4,4]],"date-time":"2017-04-04T00:00:00Z","timestamp":1491264000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/pubs.acs.org\/page\/policy\/authorchoice_ccby_termsofuse.html"}],"funder":[{"DOI":"10.13039\/501100000266","name":"Engineering and Physical Sciences Research Council","doi-asserted-by":"publisher","award":["EP\/I017909\/1"],"award-info":[{"award-number":["EP\/I017909\/1"]}],"id":[{"id":"10.13039\/501100000266","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/501100000265","name":"Medical Research Council","doi-asserted-by":"publisher","award":["MR\/L016311\/1"],"award-info":[{"award-number":["MR\/L016311\/1"]}],"id":[{"id":"10.13039\/501100000265","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100008982","name":"Qatar National Research Fund","doi-asserted-by":"publisher","award":["7-1083-1-191"],"award-info":[{"award-number":["7-1083-1-191"]}],"id":[{"id":"10.13039\/100008982","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100010661","name":"Horizon 2020 Framework Programme","doi-asserted-by":"publisher","award":["671564"],"award-info":[{"award-number":["671564"]}],"id":[{"id":"10.13039\/100010661","id-type":"DOI","asserted-by":"publisher"}]},{"DOI":"10.13039\/100010661","name":"Horizon 2020 Framework Programme","doi-asserted-by":"publisher","award":["675451"],"award-info":[{"award-number":["675451"]}],"id":[{"id":"10.13039\/100010661","id-type":"DOI","asserted-by":"publisher"}]},{"name":"President and Provost's Office, University College London"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Model."],"published-print":{"date-parts":[[2017,4,24]]},"DOI":"10.1021\/acs.jcim.6b00780","type":"journal-article","created":{"date-parts":[[2017,3,20]],"date-time":"2017-03-20T19:04:42Z","timestamp":1490036682000},"page":"897-909","source":"Crossref","is-referenced-by-count":33,"title":["Evaluation and Characterization of Trk Kinase Inhibitors for the Treatment of Pain: Reliable Binding Affinity Predictions from Theory and Computation"],"prefix":"10.1021","volume":"57","author":[{"given":"Shunzhou","family":"Wan","sequence":"first","affiliation":[{"name":"Centre\rfor Computational Science, Department of Chemistry, University College London, London WC1H 0AJ, United Kingdom"}]},{"given":"Agastya P.","family":"Bhati","sequence":"additional","affiliation":[{"name":"Centre\rfor Computational Science, Department of Chemistry, University College London, London WC1H 0AJ, United Kingdom"}]},{"given":"Sarah","family":"Skerratt","sequence":"additional","affiliation":[{"name":"Pfizer Global R&D, The Portway Building, Granta Park, Cambridge CB21 6GS, United Kingdom"}]},{"given":"Kiyoyuki","family":"Omoto","sequence":"additional","affiliation":[{"name":"Pfizer Worldwide Research and Development, 610 Main Street, Cambridge, Massachusetts 02139, United States"}]},{"given":"Veerabahu","family":"Shanmugasundaram","sequence":"additional","affiliation":[{"name":"Pfizer Worldwide Research and Development, Groton\rLaboratories, Groton, Connecticut 06340, United States"}]},{"given":"Sharan K.","family":"Bagal","sequence":"additional","affiliation":[{"name":"Pfizer Global R&D, The Portway Building, Granta Park, Cambridge CB21 6GS, United Kingdom"}]},{"ORCID":"https:\/\/orcid.org\/0000-0002-8787-7256","authenticated-orcid":true,"given":"Peter V.","family":"Coveney","sequence":"additional","affiliation":[{"name":"Centre\rfor Computational Science, Department of Chemistry, University College London, London WC1H 0AJ, United Kingdom"}]}],"member":"316","published-online":{"date-parts":[[2017,4,4]]},"reference":[{"key":"ref1\/cit1","doi-asserted-by":"publisher","DOI":"10.1007\/s10822-016-9996-y"},{"key":"ref2\/cit2","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.6b00850"},{"key":"ref3\/cit3","doi-asserted-by":"publisher","DOI":"10.1021\/ci8000937"},{"key":"ref4\/cit4","doi-asserted-by":"publisher","DOI":"10.1016\/j.cpc.2016.05.020"},{"key":"ref5\/cit5","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jmedchem.6b00964"},{"key":"ref6\/cit6","doi-asserted-by":"publisher","DOI":"10.1016\/j.tips.2005.12.001"},{"key":"ref7\/cit7","doi-asserted-by":"publisher","DOI":"10.1097\/ALN.0b013e31821b1ac5"},{"key":"ref8\/cit8","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.5b00179"},{"key":"ref9\/cit9","doi-asserted-by":"publisher","DOI":"10.1021\/ar000033j"},{"key":"ref10\/cit10","doi-asserted-by":"publisher","DOI":"10.1039\/C6CP02349E"},{"key":"ref11\/cit11","doi-asserted-by":"publisher","DOI":"10.1021\/ct300418h"},{"key":"ref12\/cit12","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20290"},{"key":"ref13\/cit13","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00979"},{"key":"ref14\/cit14","doi-asserted-by":"publisher","DOI":"10.1021\/ct4007037"},{"key":"ref15\/cit15","doi-asserted-by":"publisher","DOI":"10.1016\/S0006-3495(04)74084-9"},{"key":"ref16\/cit16","doi-asserted-by":"publisher","DOI":"10.1016\/j.sbi.2011.01.011"},{"key":"ref17\/cit17","doi-asserted-by":"publisher","DOI":"10.1021\/ja512751q"},{"key":"ref18\/cit18","unstructured":"Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. J.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A.Gaussian 03;Gaussian, Inc.:Wallingford, CT, 2004."},{"key":"ref19\/cit19","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20035"},{"key":"ref20\/cit20","doi-asserted-by":"publisher","DOI":"10.1002\/prot.22711"},{"key":"ref21\/cit21","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20289"},{"key":"ref22\/cit22","unstructured":"Highfield, R.Supercomputer bid to create the first truly personalised medicine.https:\/\/blog.sciencemuseum.org.uk\/supercomputer-bid-to-create-the-first-truly-personalised-medicine\/(accessed Feb 22, 2017)."},{"key":"ref23\/cit23","doi-asserted-by":"publisher","DOI":"10.1093\/bioinformatics\/btg362"},{"key":"ref24\/cit24","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.23905"},{"key":"ref25\/cit25","doi-asserted-by":"publisher","DOI":"10.1146\/annurev-biophys-083012-130318"},{"key":"ref26\/cit26","doi-asserted-by":"publisher","DOI":"10.1021\/jm001044l"},{"key":"ref27\/cit27","doi-asserted-by":"publisher","DOI":"10.1016\/S0022-2836(03)00610-7"},{"key":"ref28\/cit28","doi-asserted-by":"publisher","DOI":"10.1016\/j.ebiom.2015.02.009"},{"key":"ref29\/cit29","unstructured":"Andrews, M. D.; Bagal, S. K.; Gibson, K. R.; Omoto, K.; Ryckmans, T.; Skerratt, S. E.; Stupple, P. A.Pyrrolo[2,3-d]pyrimidine Derivatives as Inhibitors of Tropomyosin-Related Kinases and Their Preparation and Use in the Treatment of Pain. WO2012137089A1, 2012."},{"key":"ref30\/cit30","doi-asserted-by":"publisher","DOI":"10.1016\/j.bmc.2015.08.006"},{"key":"ref31\/cit31","doi-asserted-by":"publisher","DOI":"10.1021\/jm901132v"},{"key":"ref32\/cit32","doi-asserted-by":"publisher","DOI":"10.1038\/aps.2012.109"},{"key":"ref33\/cit33","doi-asserted-by":"publisher","DOI":"10.1021\/acs.jctc.6b00794"}],"container-title":["Journal of Chemical Information and Modeling"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.6b00780","content-type":"application\/pdf","content-version":"vor","intended-application":"unspecified"},{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/acs.jcim.6b00780","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2023,4,17]],"date-time":"2023-04-17T21:02:29Z","timestamp":1681765349000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/acs.jcim.6b00780"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2017,4,4]]},"references-count":33,"journal-issue":{"issue":"4","published-print":{"date-parts":[[2017,4,24]]}},"alternative-id":["10.1021\/acs.jcim.6b00780"],"URL":"https:\/\/doi.org\/10.1021\/acs.jcim.6b00780","relation":{},"ISSN":["1549-9596","1549-960X"],"issn-type":[{"value":"1549-9596","type":"print"},{"value":"1549-960X","type":"electronic"}],"subject":[],"published":{"date-parts":[[2017,4,4]]}}}