{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,27]],"date-time":"2026-05-27T21:42:54Z","timestamp":1779918174643,"version":"3.53.1"},"reference-count":32,"publisher":"Springer Science and Business Media LLC","issue":"9","license":[{"start":{"date-parts":[[2016,8,22]],"date-time":"2016-08-22T00:00:00Z","timestamp":1471824000000},"content-version":"unspecified","delay-in-days":0,"URL":"http:\/\/www.springer.com\/tdm"}],"funder":[{"DOI":"10.13039\/501100001871","name":"Funda\u00c7\u00e3o para a Ci\u00eancia e a Tecnologia","doi-asserted-by":"publisher","award":["SFRH\/BD\/84922\/2012"],"award-info":[{"award-number":["SFRH\/BD\/84922\/2012"]}],"id":[{"id":"10.13039\/501100001871","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["link.springer.com"],"crossmark-restriction":false},"short-container-title":["J Comput Aided Mol Des"],"published-print":{"date-parts":[[2016,9]]},"DOI":"10.1007\/s10822-016-9943-y","type":"journal-article","created":{"date-parts":[[2016,8,22]],"date-time":"2016-08-22T10:02:33Z","timestamp":1471860153000},"page":"731-742","update-policy":"https:\/\/doi.org\/10.1007\/springer_crossmark_policy","source":"Crossref","is-referenced-by-count":4,"title":["Interaction with specific HSP90 residues as a scoring function: validation in the D3R Grand Challenge 2015"],"prefix":"10.1007","volume":"30","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-4622-3747","authenticated-orcid":false,"given":"Diogo","family":"Santos-Martins","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2016,8,22]]},"reference":[{"issue":"18","key":"9943_CR1","doi-asserted-by":"crossref","first-page":"2296","DOI":"10.2174\/0929867311320180002","volume":"20","author":"S Sousa","year":"2013","unstructured":"Sousa S, Ribeiro A, Coimbra J, Neves R, Martins S, Moorthy N, Fernandes P, Ramos M (2013) Curr Med Chem 20(18):2296","journal-title":"Curr Med Chem"},{"key":"9943_CR2","doi-asserted-by":"crossref","unstructured":"Carlson HA, Smith RD, Damm-Ganamet KL, Stuckey JA, Ahmed A, Convery MA, Somers DO, Kranz M, Elkins PA, Cui G, Peishoff CE, Lambert MH, Dunbar JB Jr (2016) J Chem Inf Model 56(6):1063","DOI":"10.1021\/acs.jcim.5b00523"},{"key":"9943_CR3","doi-asserted-by":"crossref","unstructured":"Carlson HA (2016) J Chem Inf Model 56(6):951","DOI":"10.1021\/acs.jcim.6b00182"},{"key":"9943_CR4","unstructured":"Drug Design Data Resource (D3R) https:\/\/www.drugdesigndata.org\/ . Accessed 19 May 2016"},{"issue":"4","key":"9943_CR5","doi-asserted-by":"crossref","first-page":"1079","DOI":"10.1021\/ci9000053","volume":"49","author":"T Cheng","year":"2009","unstructured":"Cheng T, Li X, Li Y, Liu Z, Wang R (2009) J Chem Inf Model 49(4):1079","journal-title":"J Chem Inf Model"},{"issue":"6","key":"9943_CR6","doi-asserted-by":"crossref","first-page":"1717","DOI":"10.1021\/ci500081m","volume":"54","author":"Y Li","year":"2014","unstructured":"Li Y, Han L, Liu Z, Wang R (2014) J Chem Inf Model 54(6):1717","journal-title":"J Chem Inf Model"},{"issue":"20","key":"9943_CR7","doi-asserted-by":"crossref","first-page":"5912","DOI":"10.1021\/jm050362n","volume":"49","author":"GL Warren","year":"2006","unstructured":"Warren GL, Andrews CW, Capelli AM, Clarke B, LaLonde J, Lambert MH, Lindvall M, Nevins N, Semus SF, Senger S et al (2006) J Med Chem 49(20):5912","journal-title":"J Med Chem"},{"key":"9943_CR8","doi-asserted-by":"crossref","unstructured":"Politi R, Convertino M, Popov K, Dokholyan NV, Tropsha A (2016) J Chem Inf Model 56(6):1032","DOI":"10.1021\/acs.jcim.5b00751"},{"issue":"10","key":"9943_CR9","doi-asserted-by":"crossref","first-page":"2807","DOI":"10.1021\/ci500406k","volume":"54","author":"J Gabel","year":"2014","unstructured":"Gabel J, Desaphy J, Rognan D (2014) J Chem Inf Model 54(10):2807","journal-title":"J Chem Inf Model"},{"issue":"3","key":"9943_CR10","doi-asserted-by":"crossref","first-page":"580","DOI":"10.1021\/acs.jcim.5b00745","volume":"56","author":"A Anighoro","year":"2016","unstructured":"Anighoro A, Bajorath J (2016) J Chem Inf Model 56(3):580","journal-title":"J Chem Inf Model"},{"key":"9943_CR11","doi-asserted-by":"crossref","unstructured":"Bjerrum EJ (2016) Comput Biol Chem 62(2016):133","DOI":"10.1016\/j.compbiolchem.2016.04.005"},{"issue":"2","key":"9943_CR12","doi-asserted-by":"crossref","first-page":"455","DOI":"10.1002\/jcc.21334","volume":"31","author":"O Trott","year":"2010","unstructured":"Trott O, Olson AJ (2010) J Comput Chem 31(2):455","journal-title":"J Comput Chem"},{"issue":"14","key":"9943_CR13","doi-asserted-by":"crossref","first-page":"6582","DOI":"10.1021\/jm300687e","volume":"55","author":"MM Mysinger","year":"2012","unstructured":"Mysinger MM, Carchia M, Irwin JJ, Shoichet BK (2012) J Med Chem 55(14):6582","journal-title":"J Med Chem"},{"key":"9943_CR14","unstructured":"http:\/\/dude.docking.org\/targets\/hs90a\/P07900\/pdb_codes.txt . Accessed 20 May 2016"},{"key":"9943_CR15","unstructured":"PDB IDs in the training set: 1uy6, 1uy7, 1uy8, 1uy9, 1uyc, 1uyd, 1uye, 1uyf, 1uyg, 1uyh, 1uyi, 1uyk, 1yc3, 1yc4, 2bsm, 2bt0, 2byh, 2byi, 2bz5, 2ccs, 2cct, 2ccu, 2fwy, 2fwz, 2h55, 2jjc, 2qf6, 2qfo, 2qg0, 2qg2, 2uwd, 2vci, 2vcj, 2wi1, 2wi4, 2wi5, 2wi6, 2wi7, 2xab, 2xdk, 2xdl, 2xds, 2xdx, 2xhr, 2xht, 2xhx, 2xjg, 2xjj, 2xjx, 2xk2, 3bm9, 3bmy, 3d0b, 3eko, 3ekr, 3ft5, 3ft8, 3hek, 3hyy, 3hyz, 3hz5, 3inw, 3inx, 3k97, 3k98, 3k99, 3mnr, 4ykr, 4yky"},{"issue":"8","key":"9943_CR16","doi-asserted-by":"crossref","first-page":"1893","DOI":"10.1021\/ci300604z","volume":"53","author":"DR Koes","year":"2013","unstructured":"Koes DR, Baumgartner MP, Camacho CJ (2013) J Chem Inf Model 53(8):1893","journal-title":"J Chem Inf Model"},{"issue":"Suppl 3","key":"9943_CR17","doi-asserted-by":"crossref","first-page":"199","DOI":"10.1098\/rsif.2008.0331.focus","volume":"5","author":"A Yan","year":"2008","unstructured":"Yan A, Grant GH, Richards WG (2008) J R Soc Interface 5(Suppl 3):199","journal-title":"J R Soc Interface"},{"issue":"3","key":"9943_CR18","doi-asserted-by":"crossref","first-page":"369","DOI":"10.1016\/j.biopha.2014.01.003","volume":"68","author":"SD Gupta","year":"2014","unstructured":"Gupta SD, Snigdha D, Mazaira GI, Galigniana MD, Subrahmanyam C, Gowrishankar N, Raghavendra N (2014) Biomed Pharmacother 68(3):369","journal-title":"Biomed Pharmacother"},{"issue":"12","key":"9943_CR19","doi-asserted-by":"crossref","first-page":"3557","DOI":"10.1016\/j.bmcl.2011.04.130","volume":"21","author":"PP Kung","year":"2011","unstructured":"Kung PP, Sinnema PJ, Richardson P, Hickey MJ, Gajiwala KS, Wang F, Huang B, McClellan G, Wang J, Maegley K et al (2011) Bioorg Med Chem Lett 21(12):3557","journal-title":"Bioorg Med Chem Lett"},{"issue":"6","key":"9943_CR20","doi-asserted-by":"crossref","first-page":"775","DOI":"10.1016\/j.chembiol.2004.03.033","volume":"11","author":"L Wright","year":"2004","unstructured":"Wright L, Barril X, Dymock B, Sheridan L, Surgenor A, Beswick M, Drysdale M, Collier A, Massey A, Davies N et al (2004) Chem Biol 11(6):775","journal-title":"Chem Biol"},{"key":"9943_CR21","unstructured":"http:\/\/dude.docking.org\/targets\/hs90a\/pdb_analyze.txt . Accessed 20 May 2016"},{"issue":"2\u20133","key":"9943_CR22","doi-asserted-by":"crossref","first-page":"115","DOI":"10.1002\/minf.201400132","volume":"34","author":"H Li","year":"2015","unstructured":"Li H, Leung KS, Wong MH, Ballester PJ (2015) Mol Inform 34(2\u20133):115","journal-title":"Mol Inform"},{"key":"9943_CR23","doi-asserted-by":"crossref","unstructured":"Murphy RB, Repasky MP, Greenwood JR, Tubert-Brohman I, Jerome S, Annabhimoju R, Boyles NA, Schmitz CD, Abel R, Farid R, Friesner RA (2016) J Med Chem 59(9):4364","DOI":"10.1021\/acs.jmedchem.6b00131"},{"issue":"13","key":"9943_CR24","doi-asserted-by":"crossref","first-page":"4432","DOI":"10.1021\/jm048972v","volume":"48","author":"X Barril","year":"2005","unstructured":"Barril X, Morley SD (2005) J Med Chem 48(13):4432","journal-title":"J Med Chem"},{"key":"9943_CR25","doi-asserted-by":"crossref","first-page":"33","DOI":"10.1186\/1758-2946-3-33","volume":"3","author":"NM OLBoyle","year":"2011","unstructured":"OLBoyle NM, Banck M, James CA, Morley C, Vandermeersch T, Hutchison GR (2011) J Cheminform 3:33","journal-title":"J Cheminform"},{"key":"9943_CR26","doi-asserted-by":"crossref","first-page":"5","DOI":"10.1186\/1752-153X-2-5","volume":"2","author":"NM OBoyle","year":"2008","unstructured":"OBoyle NM, Morley C, Hutchison GR (2008) Chem Cent J 2:5","journal-title":"Chem Cent J"},{"key":"9943_CR27","unstructured":"Jones E, Oliphant T, Peterson P et\u00a0al (2001) SciPy: open source scientific tools for Python. http:\/\/www.scipy.org\/ . Accessed 13 May 2016"},{"issue":"1","key":"9943_CR28","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1186\/1471-2105-10-225","volume":"10","author":"W Zhao","year":"2009","unstructured":"Zhao W, Hevener KE, White SW, Lee RE, Boyett JM (2009) BMC Bioinform 10(1):1","journal-title":"BMC Bioinform"},{"issue":"9","key":"9943_CR29","doi-asserted-by":"crossref","first-page":"1561","DOI":"10.1021\/ci100214a","volume":"50","author":"MM Mysinger","year":"2010","unstructured":"Mysinger MM, Shoichet BK (2010) J Chem Inf Model 50(9):1561","journal-title":"J Chem Inf Model"},{"issue":"7","key":"9943_CR30","doi-asserted-by":"crossref","first-page":"1223","DOI":"10.1007\/s00894-009-0633-8","volume":"16","author":"FN Novikov","year":"2010","unstructured":"Novikov FN, Stroylov VS, Stroganov OV, Chilov GG (2010) J Mol Model 16(7):1223","journal-title":"J Mol Model"},{"issue":"4","key":"9943_CR31","doi-asserted-by":"crossref","first-page":"e59315","DOI":"10.1371\/journal.pone.0059315","volume":"8","author":"J Jia","year":"2013","unstructured":"Jia J, Xu X, Liu F, Guo X, Zhang M, Lu M, Xu L, Wei J, Zhu J, Zhang S et al (2013) PloS One 8(4):e59315","journal-title":"PloS One"},{"key":"9943_CR32","doi-asserted-by":"crossref","first-page":"399","DOI":"10.1016\/j.ejmech.2014.03.061","volume":"79","author":"HP Sun","year":"2014","unstructured":"Sun HP, Jia JM, Jiang F, Xu XL, Liu F, Guo XK, Cherfaoui B, Huang HZ, Pan Y, You QD (2014) Eur J Med Chem 79:399","journal-title":"Eur J Med Chem"}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-016-9943-y.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1007\/s10822-016-9943-y\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-016-9943-y.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2024,6,19]],"date-time":"2024-06-19T00:20:47Z","timestamp":1718756447000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/s10822-016-9943-y"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2016,8,22]]},"references-count":32,"journal-issue":{"issue":"9","published-print":{"date-parts":[[2016,9]]}},"alternative-id":["9943"],"URL":"https:\/\/doi.org\/10.1007\/s10822-016-9943-y","relation":{},"ISSN":["0920-654X","1573-4951"],"issn-type":[{"value":"0920-654X","type":"print"},{"value":"1573-4951","type":"electronic"}],"subject":[],"published":{"date-parts":[[2016,8,22]]}}}