{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,9]],"date-time":"2026-01-09T12:04:33Z","timestamp":1767960273475,"version":"3.49.0"},"reference-count":58,"publisher":"American Chemical Society (ACS)","issue":"3","content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J. Chem. Inf. Comput. Sci."],"published-print":{"date-parts":[[2004,5,1]]},"DOI":"10.1021\/ci049970m","type":"journal-article","created":{"date-parts":[[2004,5,24]],"date-time":"2004-05-24T14:45:44Z","timestamp":1085409944000},"page":"871-881","source":"Crossref","is-referenced-by-count":111,"title":["Assessment of Docking Poses:\u2009 Interactions-Based Accuracy Classification (IBAC) versus Crystal Structure Deviations"],"prefix":"10.1021","volume":"44","author":[{"given":"Romano T.","family":"Kroemer","sequence":"first","affiliation":[{"name":"Computational Sciences, Pharmacia Italia, Pfizer Group, Viale Pasteur 10, 20014 Nerviano, MI, Italy, Computational Chemistry, Pfizer Global Research & Development, 700 Chesterfield Parkway North, St. Louis, Missouri 63017, Department of Chemistry, Queen Mary, University of London, Mile End Road, E1 4NS, UK, and Thistlesoft, 603 Colebrook Road, Colebrook Connecticut 06021"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Anna","family":"Vulpetti","sequence":"additional","affiliation":[{"name":"Computational Sciences, Pharmacia Italia, Pfizer Group, Viale Pasteur 10, 20014 Nerviano, MI, Italy, Computational Chemistry, Pfizer Global Research & Development, 700 Chesterfield Parkway North, St. Louis, Missouri 63017, Department of Chemistry, Queen Mary, University of London, Mile End Road, E1 4NS, UK, and Thistlesoft, 603 Colebrook Road, Colebrook Connecticut 06021"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Joseph J.","family":"McDonald","sequence":"additional","affiliation":[{"name":"Computational Sciences, Pharmacia Italia, Pfizer Group, Viale Pasteur 10, 20014 Nerviano, MI, Italy, Computational Chemistry, Pfizer Global Research & Development, 700 Chesterfield Parkway North, St. Louis, Missouri 63017, Department of Chemistry, Queen Mary, University of London, Mile End Road, E1 4NS, UK, and Thistlesoft, 603 Colebrook Road, Colebrook Connecticut 06021"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Douglas C.","family":"Rohrer","sequence":"additional","affiliation":[{"name":"Computational Sciences, Pharmacia Italia, Pfizer Group, Viale Pasteur 10, 20014 Nerviano, MI, Italy, Computational Chemistry, Pfizer Global Research & Development, 700 Chesterfield Parkway North, St. Louis, Missouri 63017, Department of Chemistry, Queen Mary, University of London, Mile End Road, E1 4NS, UK, and Thistlesoft, 603 Colebrook Road, Colebrook Connecticut 06021"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jean-Yves","family":"Trosset","sequence":"additional","affiliation":[{"name":"Computational Sciences, Pharmacia Italia, Pfizer Group, Viale Pasteur 10, 20014 Nerviano, MI, Italy, Computational Chemistry, Pfizer Global Research & Development, 700 Chesterfield Parkway North, St. Louis, Missouri 63017, Department of Chemistry, Queen Mary, University of London, Mile End Road, E1 4NS, UK, and Thistlesoft, 603 Colebrook Road, Colebrook Connecticut 06021"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Fabrizio","family":"Giordanetto","sequence":"additional","affiliation":[{"name":"Computational Sciences, Pharmacia Italia, Pfizer Group, Viale Pasteur 10, 20014 Nerviano, MI, Italy, Computational Chemistry, Pfizer Global Research & Development, 700 Chesterfield Parkway North, St. Louis, Missouri 63017, Department of Chemistry, Queen Mary, University of London, Mile End Road, E1 4NS, UK, and Thistlesoft, 603 Colebrook Road, Colebrook Connecticut 06021"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Simona","family":"Cotesta","sequence":"additional","affiliation":[{"name":"Computational Sciences, Pharmacia Italia, Pfizer Group, Viale Pasteur 10, 20014 Nerviano, MI, Italy, Computational Chemistry, Pfizer Global Research & Development, 700 Chesterfield Parkway North, St. Louis, Missouri 63017, Department of Chemistry, Queen Mary, University of London, Mile End Road, E1 4NS, UK, and Thistlesoft, 603 Colebrook Road, Colebrook Connecticut 06021"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Colin","family":"McMartin","sequence":"additional","affiliation":[{"name":"Computational Sciences, Pharmacia Italia, Pfizer Group, Viale Pasteur 10, 20014 Nerviano, MI, Italy, Computational Chemistry, Pfizer Global Research & Development, 700 Chesterfield Parkway North, St. Louis, Missouri 63017, Department of Chemistry, Queen Mary, University of London, Mile End Road, E1 4NS, UK, and Thistlesoft, 603 Colebrook Road, Colebrook Connecticut 06021"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Mats","family":"Kihl\u00e9n","sequence":"additional","affiliation":[{"name":"Computational Sciences, Pharmacia Italia, Pfizer Group, Viale Pasteur 10, 20014 Nerviano, MI, Italy, Computational Chemistry, Pfizer Global Research & Development, 700 Chesterfield Parkway North, St. Louis, Missouri 63017, Department of Chemistry, Queen Mary, University of London, Mile End Road, E1 4NS, UK, and Thistlesoft, 603 Colebrook Road, Colebrook Connecticut 06021"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Pieter F. W.","family":"Stouten","sequence":"additional","affiliation":[{"name":"Computational Sciences, Pharmacia Italia, Pfizer Group, Viale Pasteur 10, 20014 Nerviano, MI, Italy, Computational Chemistry, Pfizer Global Research & Development, 700 Chesterfield Parkway North, St. Louis, Missouri 63017, Department of Chemistry, Queen Mary, University of London, Mile End Road, E1 4NS, UK, and Thistlesoft, 603 Colebrook Road, Colebrook Connecticut 06021"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"316","published-online":{"date-parts":[[2004,3,31]]},"reference":[{"key":"ci049970mb00001\/ci049970mb00001_1","doi-asserted-by":"crossref","first-page":"70","DOI":"10.1016\/S1359-6446(01)02091-8","volume":"7","author":"Schneider G.","year":"2002","journal-title":"Drug Discovery Today"},{"key":"ci049970mb00002\/ci049970mb00002_1","first-page":"413","volume":"5","author":"Waszkowycz B","year":"2002","journal-title":"Curr. Opin. Drug Discovery Dev."},{"key":"ci049970mb00003\/ci049970mb00003_1","first-page":"421","volume":"5","author":"Toledo-Sherman L. M.","year":"2002","journal-title":"Curr. Opin. Drug Discovery Dev."},{"key":"ci049970mb00004\/ci049970mb00004_1","doi-asserted-by":"crossref","first-page":"751","DOI":"10.1023\/A:1008158231558","volume":"14","author":"Verkhivker G. M.","year":"2000","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ci049970mb00005\/ci049970mb00005_1","doi-asserted-by":"crossref","first-page":"1042","DOI":"10.1021\/jm0003992","volume":"44","author":"Stahl M.","year":"2001","journal-title":"J. Med. Chem."},{"key":"ci049970mb00006\/ci049970mb00006_1","doi-asserted-by":"crossref","first-page":"462","DOI":"10.1016\/S1074-5521(96)90093-9","volume":"3","author":"Welch W.","year":"1996","journal-title":"Chem. Biol."},{"key":"ci049970mb00007\/ci049970mb00007_1","first-page":"1189","volume":"18","author":"Ewing T. J. A.","year":"1997","journal-title":"J. Comput. Chem."},{"key":"ci049970mb00008\/ci049970mb00008_1","doi-asserted-by":"crossref","first-page":"489","DOI":"10.1006\/jmbi.1996.0477","volume":"261","author":"Rarey M.","year":"1996","journal-title":"J. Mol. Biol."},{"key":"ci049970mb00009\/ci049970mb00009_1","doi-asserted-by":"crossref","first-page":"1662","DOI":"10.1002\/(SICI)1096-987X(19981115)19:14<1639::AID-JCC10>3.0.CO;2-B","volume":"19","author":"Morris G. M.","year":"1998","journal-title":"J. Comput. Chem."},{"key":"ci049970mb00010\/ci049970mb00010_1","doi-asserted-by":"crossref","first-page":"748","DOI":"10.1006\/jmbi.1996.0897","volume":"267","author":"Jones G.","year":"1997","journal-title":"J. Mol. Biol."},{"key":"ci049970mb00011\/ci049970mb00011_1","doi-asserted-by":"crossref","DOI":"10.1002\/(SICI)1097-0134(1997)1+<215::AID-PROT29>3.0.CO;2-Q","volume-title":"Flexible Protein\u2212Ligand Docking by Global Energy Optimization in Internal Coordinates","author":"Totrov M.","year":"1997"},{"key":"ci049970mb00012\/ci049970mb00012_1","doi-asserted-by":"crossref","first-page":"344","DOI":"10.1023\/A:1007907728892","volume":"11","author":"McMartin C.","year":"1997","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ci049970mb00013\/ci049970mb00013_1","volume-title":"Funct., Genet.","author":"Osterberg F.","year":"2002"},{"key":"ci049970mb00014\/ci049970mb00014_1","doi-asserted-by":"crossref","first-page":"395","DOI":"10.1006\/jmbi.2001.4551","volume":"308","author":"Claussen H.","year":"2001","journal-title":"J. Mol. Biol."},{"key":"ci049970mb00015\/ci049970mb00015_1","first-page":"464","volume":"16","author":"Luty B. A.","year":"1995","journal-title":"J. Comput. Chem."},{"key":"ci049970mb00016\/ci049970mb00016_1","doi-asserted-by":"crossref","first-page":"532","DOI":"10.1016\/0022-2836(92)90936-E","volume":"225","author":"Abagyan R.","year":"1992","journal-title":"J. Mol. Biol."},{"key":"ci049970mb00017\/ci049970mb00017_1","doi-asserted-by":"crossref","first-page":"187","DOI":"10.1002\/jcc.540160205","volume":"16","author":"Smellie A.","year":"1995","journal-title":"J. Comput. Chem."},{"key":"ci049970mb00018\/ci049970mb00018_1","unstructured":"Tabu Search; Kluwer Academic Publishers:\u2009 Boston, 1998."},{"key":"ci049970mb00019\/ci049970mb00019_1","first-page":"355","volume-title":"Practical Application of Computer-Aided Drug Design","author":"Ajay","year":"1997"},{"key":"ci049970mb00020\/ci049970mb00020_1","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1016\/S0959-440X(00)00195-0","volume":"11","author":"Gohlke H.","year":"2001","journal-title":"Curr. Opin. Struct. Biol."},{"key":"ci049970mb00021\/ci049970mb00021_1","first-page":"462","volume":"9","author":"B\u00f6hm H.-J.","year":"1999","journal-title":"Med. Chem. Res."},{"key":"ci049970mb00022\/ci049970mb00022_1","doi-asserted-by":"crossref","first-page":"98","DOI":"10.1023\/A:1008724921888","volume":"20","author":"Stahl M","year":"2000","journal-title":"Persp. Drug Discov. Des."},{"key":"ci049970mb00023\/ci049970mb00023_1","first-page":"804","volume":"42","author":"Muegge I.","year":"1999","journal-title":"J. Med. Chem."},{"key":"ci049970mb00024\/ci049970mb00024_1","doi-asserted-by":"crossref","first-page":"356","DOI":"10.1006\/jmbi.1999.3371","volume":"295","author":"Gohlke H.","year":"2000","journal-title":"J. Mol. Biol."},{"key":"ci049970mb00025\/ci049970mb00025_1","volume-title":"Proc. Third Annual Intl. Conf. Comput. Mol. Biol.","author":"Totrov M.","year":"1999"},{"key":"ci049970mb00026\/ci049970mb00026_1","doi-asserted-by":"crossref","first-page":"5109","DOI":"10.1021\/jm990352k","volume":"42","author":"Charifson P. S.","year":"1999","journal-title":"J. Med. Chem."},{"key":"ci049970mb00027\/ci049970mb00027_1","doi-asserted-by":"crossref","first-page":"1426","DOI":"10.1021\/ci010025x","volume":"41","author":"Wang R.","year":"2001","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"ci049970mb00028\/ci049970mb00028_1","first-page":"2343","volume":"44","author":"Terp G. E.","year":"2001","journal-title":"J. Med. Chem."},{"key":"ci049970mb00029\/ci049970mb00029_1","doi-asserted-by":"crossref","first-page":"2676","DOI":"10.1002\/1521-3773(20020802)41:15<2644::AID-ANIE2644>3.0.CO;2-O","volume":"41","author":"Gohlke H.","year":"2002","journal-title":"Angew. Chem., Int. Ed."},{"key":"ci049970mb00030\/ci049970mb00030_1","doi-asserted-by":"crossref","first-page":"242","DOI":"10.1093\/nar\/28.1.235","volume":"28","author":"Berman H. M.","year":"2000","journal-title":"Nucleic Acids Res."},{"key":"ci049970mb00031\/ci049970mb00031_1","doi-asserted-by":"crossref","first-page":"542","DOI":"10.1016\/S0022-2836(77)80200-3","volume":"112","author":"Bernstein F. C.","year":"1977","journal-title":"J. Mol. Biol."},{"key":"ci049970mb00032\/ci049970mb00032_1","doi-asserted-by":"crossref","first-page":"506","DOI":"10.1002\/jcc.540150503","volume":"15","author":"Abagyan R. A.","year":"1994","journal-title":"J. Comput. Chem."},{"key":"ci049970mb00033\/ci049970mb00033_1","first-page":"624","volume-title":"Drug-Receptor Thermodynamics:\u2009 Introduction and Applications","author":"Totrov M.","year":"2001"},{"key":"ci049970mb00034\/ci049970mb00034_1","volume-title":"version 4.7ccO","author":"Cerius","year":"2001"},{"key":"ci049970mb00035\/ci049970mb00035_1","doi-asserted-by":"crossref","first-page":"307","DOI":"10.1016\/S1093-3263(02)00164-X","volume":"21","author":"Venkatachalam C. M.","year":"2003","journal-title":"J. Mol. Graphics Modell."},{"key":"ci049970mb00036\/ci049970mb00036_1","first-page":"78","volume":"6","author":"B\u00f6hm H.-J","year":"1992","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ci049970mb00037\/ci049970mb00037_1","first-page":"606","volume":"6","author":"B\u00f6hm H.-J.","year":"1992","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ci049970mb00038\/ci049970mb00038_1","doi-asserted-by":"crossref","first-page":"235","DOI":"10.1006\/jmbi.1994.1223","volume":"237","author":"Klebe G","year":"1994","journal-title":"J. Mol. Biol."},{"key":"ci049970mb00039\/ci049970mb00039_1","volume-title":"Funct., Genet.","author":"Kramer B.","year":"1999"},{"key":"ci049970mb00040\/ci049970mb00040_1","volume-title":"version 6.8","author":"Sybyl","year":"2002"},{"key":"ci049970mb00041\/ci049970mb00041_1","doi-asserted-by":"crossref","first-page":"1082","DOI":"10.1126\/science.257.5073.1078","volume":"257","author":"Kuntz I. D","year":"1992","journal-title":"Science"},{"key":"ci049970mb00042\/ci049970mb00042_1","volume-title":"version 6.8","author":"AMSOL","year":"2002"},{"key":"ci049970mb00043\/ci049970mb00043_1","volume-title":"version 0.9.9. OpenEye","author":"Omega","year":"2001"},{"key":"ci049970mb00044\/ci049970mb00044_1","doi-asserted-by":"crossref","first-page":"950","DOI":"10.1002\/pro.5560070411","volume":"7","author":"Lorber D. M.","year":"1998","journal-title":"Prot. Sci."},{"key":"ci049970mb00045\/ci049970mb00045_1","volume-title":"Funct., Genet.","author":"Shoichet B. K.","year":"1999"},{"key":"ci049970mb00046\/ci049970mb00046_1","first-page":"53","volume":"245","author":"Jones G.","year":"1995","journal-title":"J. Mol. Biol."},{"key":"ci049970mb00047\/ci049970mb00047_1","doi-asserted-by":"crossref","first-page":"549","DOI":"10.1007\/BF00124324","volume":"9","author":"Jones G.","year":"1995","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ci049970mb00048\/ci049970mb00048_1","doi-asserted-by":"crossref","first-page":"538","DOI":"10.1126\/science.281.5376.538","volume":"281","author":"Gray N. S.","year":"1998","journal-title":"Science"},{"key":"ci049970mb00049\/ci049970mb00049_1","doi-asserted-by":"crossref","first-page":"138","DOI":"10.1021\/jm990401t","volume":"43","author":"Shewchuk L.","year":"2000","journal-title":"J. Med. Chem."},{"key":"ci049970mb00050\/ci049970mb00050_1","doi-asserted-by":"crossref","first-page":"63","DOI":"10.1016\/S1074-5521(00)00063-6","volume":"7","author":"Meijer L.","year":"2000","journal-title":"Chem. Biol."},{"key":"ci049970mb00051\/ci049970mb00051_1","doi-asserted-by":"crossref","first-page":"137","DOI":"10.1126\/science.291.5501.134","volume":"291","author":"Davis S. T.","year":"2001","journal-title":"Science"},{"key":"ci049970mb00052\/ci049970mb00052_1","doi-asserted-by":"crossref","first-page":"67","DOI":"10.1038\/9035","volume":"1","author":"Hoessel R.","year":"1999","journal-title":"Nature Cell Biol."},{"key":"ci049970mb00053\/ci049970mb00053_1","doi-asserted-by":"crossref","first-page":"801","DOI":"10.1038\/nsb1097-796","volume":"4","author":"Lawrie A. M.","year":"1997","journal-title":"Nature Struct. Biol."},{"key":"ci049970mb00054\/ci049970mb00054_1","doi-asserted-by":"crossref","first-page":"134","DOI":"10.1093\/protein\/8.2.127","volume":"8","author":"Wallace A. C.","year":"1995","journal-title":"Protein Eng."},{"key":"ci049970mb00055\/ci049970mb00055_1","first-page":"168","volume":"19","author":"Prasad T.","year":"2003","journal-title":"Bioinformatics"},{"key":"ci049970mb00056\/ci049970mb00056_1","doi-asserted-by":"crossref","first-page":"121","DOI":"10.1016\/S1093-3263(97)00003-X","volume":"15","author":"Mestres J.","year":"1997","journal-title":"J. Mol. Graph. Model."},{"key":"ci049970mb00057\/ci049970mb00057_1","doi-asserted-by":"crossref","first-page":"490","DOI":"10.1007\/BF00124319","volume":"9","author":"Perkins T. D.","year":"1995","journal-title":"J. Comput.-Aided Mol. Des."},{"key":"ci049970mb00058\/ci049970mb00058_1","doi-asserted-by":"crossref","first-page":"1353","DOI":"10.1002\/(SICI)1096-987X(199708)18:11<1344::AID-JCC2>3.0.CO;2-L","volume":"18","author":"Parretti M. A.","year":"1997","journal-title":"J. Comput. Chem."}],"container-title":["Journal of Chemical Information and Computer Sciences"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/pubs.acs.org\/doi\/pdf\/10.1021\/ci049970m","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2021,10,17]],"date-time":"2021-10-17T08:49:04Z","timestamp":1634460544000},"score":1,"resource":{"primary":{"URL":"https:\/\/pubs.acs.org\/doi\/10.1021\/ci049970m"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2004,3,31]]},"references-count":58,"journal-issue":{"issue":"3","published-print":{"date-parts":[[2004,5,1]]}},"alternative-id":["10.1021\/ci049970m"],"URL":"https:\/\/doi.org\/10.1021\/ci049970m","relation":{},"ISSN":["0095-2338"],"issn-type":[{"value":"0095-2338","type":"print"}],"subject":[],"published":{"date-parts":[[2004,3,31]]}}}