{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,6,30]],"date-time":"2026-06-30T07:37:11Z","timestamp":1782805031925,"version":"3.54.5"},"reference-count":38,"publisher":"Springer Science and Business Media LLC","issue":"10-11","license":[{"start":{"date-parts":[[2006,11,24]],"date-time":"2006-11-24T00:00:00Z","timestamp":1164326400000},"content-version":"tdm","delay-in-days":0,"URL":"http:\/\/www.springer.com\/tdm"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["J Comput Aided Mol Des"],"published-print":{"date-parts":[[2006,12,21]]},"DOI":"10.1007\/s10822-006-9087-6","type":"journal-article","created":{"date-parts":[[2006,11,27]],"date-time":"2006-11-27T15:48:57Z","timestamp":1164642537000},"page":"647-671","source":"Crossref","is-referenced-by-count":1070,"title":["PHASE: a new engine for pharmacophore perception, 3D QSAR model development, and 3D database screening: 1. Methodology and preliminary results"],"prefix":"10.1007","volume":"20","author":[{"given":"Steven L.","family":"Dixon","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Alexander M.","family":"Smondyrev","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Eric H.","family":"Knoll","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Shashidhar N.","family":"Rao","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"David E.","family":"Shaw","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Richard A.","family":"Friesner","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2006,11,24]]},"reference":[{"key":"9087_CR1","volume-title":"Pharmacophore perception, development, and use in drug design","author":"OF Guner","year":"2000","unstructured":"Guner OF (2000) Pharmacophore perception, development, and use in drug design. International University Line, La Jolla, CA"},{"key":"9087_CR2","doi-asserted-by":"crossref","first-page":"1649","DOI":"10.2174\/1381612033454568","volume":"9","author":"JH Van Drie","year":"2003","unstructured":"Van Drie JH (2003) Curr Pharm Design 9:1649","journal-title":"Curr Pharm Design"},{"key":"9087_CR3","volume-title":"Quantitative structure-activity relationships of drugs","author":"JG Topliss","year":"1983","unstructured":"Topliss JG (1983) Quantitative structure-activity relationships of drugs, vol 19. Academic Press, New York"},{"key":"9087_CR4","volume-title":"Quantitative drug design: a critical introduction","author":"YC Martin","year":"1978","unstructured":"Martin YC (1978) Quantitative drug design: a critical introduction. Marcel Dekker, New York"},{"key":"9087_CR5","doi-asserted-by":"crossref","first-page":"1616","DOI":"10.1021\/ja01062a035","volume":"86","author":"C Hansch","year":"1964","unstructured":"Hansch C, Fujita T (1964) J Am Chem Soc 86:1616","journal-title":"J Am Chem Soc"},{"key":"9087_CR6","first-page":"33","volume-title":"Computer searching of a molecular structure file for pharmacophoric patterns","author":"P Gund","year":"1974","unstructured":"Gund P, Wipke WT, Langridge R (1974) Computer searching of a molecular structure file for pharmacophoric patterns, vol 3. Elsevier, Amsterdam, pp 33\u201339"},{"key":"9087_CR7","volume-title":"Molecular connectivity in chemistry and drug research","author":"LB Kier","year":"1976","unstructured":"Kier LB, Hall LH (1976) Molecular connectivity in chemistry and drug research. Academic Press, London"},{"key":"9087_CR8","volume-title":"Substituent constants for correlation analysis in chemistry and biology","author":"C Hancsh","year":"1979","unstructured":"Hancsh C, Leo A (1979) Substituent constants for correlation analysis in chemistry and biology. Wiley, New York"},{"key":"9087_CR9","doi-asserted-by":"crossref","first-page":"7196","DOI":"10.1021\/ja00544a005","volume":"102","author":"AJ Hopfinger","year":"1980","unstructured":"Hopfinger AJ (1980) J Am Chem Soc 102:7196","journal-title":"J Am Chem Soc"},{"key":"9087_CR10","doi-asserted-by":"crossref","first-page":"225","DOI":"10.1007\/BF01533070","volume":"3","author":"JH Van Drie","year":"1989","unstructured":"Van Drie JH, Weininger D, Martin YC (1989) J Comput-Aided Mol Design 3:225","journal-title":"J Comput-Aided Mol Design"},{"key":"9087_CR11","doi-asserted-by":"crossref","first-page":"51","DOI":"10.1007\/BF00124349","volume":"8","author":"G Lauri","year":"1994","unstructured":"Lauri G, Bartlett PA (1994) J Comput-Aided Mol Design 8:51","journal-title":"J Comput-Aided Mol Design"},{"key":"9087_CR12","doi-asserted-by":"crossref","first-page":"39","DOI":"10.1023\/A:1008019326401","volume":"11","author":"JH Van Drie","year":"1997","unstructured":"Van Drie JH (1997) J Comput-Aided Mol Design 11:39","journal-title":"J Comput-Aided Mol Design"},{"key":"9087_CR13","doi-asserted-by":"crossref","first-page":"1054","DOI":"10.1021\/ci980089g","volume":"38","author":"X Chen","year":"1998","unstructured":"Chen X, Rusinko A, III Young SS (1998) J Chem Inf Comput Sci 38:1054","journal-title":"J Chem Inf Comput Sci"},{"key":"9087_CR14","doi-asserted-by":"crossref","first-page":"887","DOI":"10.1021\/ci990327n","volume":"39","author":"X Chen","year":"1999","unstructured":"Chen X, Rusinki A, III Tropsha A, Young SS (1999) J Chem Inf Comput Sci 39:887","journal-title":"J Chem Inf Comput Sci"},{"key":"9087_CR15","doi-asserted-by":"crossref","first-page":"1297","DOI":"10.1021\/ci00022a012","volume":"34","author":"J Greene","year":"1994","unstructured":"Greene J, Kahn S, Savoj H, Sprague P, Teig S (1994) J Chem Inf Comput Sci 34:1297","journal-title":"J Chem Inf Comput Sci"},{"key":"9087_CR16","doi-asserted-by":"crossref","first-page":"563","DOI":"10.1021\/ci950273r","volume":"36","author":"D Barnum","year":"1996","unstructured":"Barnum D, Greene J, Smellie A, Sprague P (1996) J Chem Inf Comput Sci 36:563","journal-title":"J Chem Inf Comput Sci"},{"key":"9087_CR17","first-page":"318","volume-title":"Classical and 3D QSAR in agrochemistry","year":"1995","unstructured":"Martin YC, In Hansch C, Fujita T (eds) (1995) Classical and 3D QSAR in agrochemistry. American Chemical Society, Washington, DC, pp 318\u2013329"},{"key":"9087_CR18","doi-asserted-by":"crossref","first-page":"532","DOI":"10.1007\/BF00124324","volume":"9","author":"G Jones","year":"1995","unstructured":"Jones G, Willett P, Glen RC (1995) J Comput-Aided Mol Design 9:532","journal-title":"J Comput-Aided Mol Design"},{"key":"9087_CR19","doi-asserted-by":"crossref","first-page":"5959","DOI":"10.1021\/ja00226a005","volume":"110","author":"RD Cramer","year":"1988","unstructured":"Cramer RD, Patterson DE, Bunce JD (1988) J Am Chem Soc 110:5959","journal-title":"J Am Chem Soc"},{"key":"9087_CR20","first-page":"517","volume-title":"Pharmacophore perception, development, and use in drug design","year":"2000","unstructured":"Van Drie JH, In Guner OF (ed) (2000) Pharmacophore perception, development, and use in drug design. International University Line, La Jolla, CA, pp 517\u2013530"},{"key":"9087_CR21","unstructured":"Ligprep 2.0 (2006) Schrodinger, LLC, New York, NY"},{"key":"9087_CR22","unstructured":"MacroModel 9.1 (2006) Schrodinger, LLC, New York, NY"},{"key":"9087_CR23","doi-asserted-by":"crossref","first-page":"520","DOI":"10.1002\/(SICI)1096-987X(199604)17:5\/6<520::AID-JCC2>3.0.CO;2-W","volume":"17","author":"TA Halgren","year":"1996","unstructured":"Halgren TA (1996) J Comput Chem 17:520","journal-title":"J Comput Chem"},{"key":"9087_CR24","unstructured":"MacroModel 2.0 (2006) User Manual, Schrodinger LLC, New York, NY"},{"key":"9087_CR25","doi-asserted-by":"crossref","first-page":"4379","DOI":"10.1021\/ja00194a035","volume":"111","author":"G Chang","year":"1989","unstructured":"Chang G, Guida W, Still WC (1989) J Am Chem Soc 111:4379","journal-title":"J Am Chem Soc"},{"key":"9087_CR26","doi-asserted-by":"crossref","first-page":"5011","DOI":"10.1021\/ja952478m","volume":"118","author":"I Kolossvary","year":"1996","unstructured":"Kolossvary I, Guida WC (1996) J Am Chem Soc 118:5011","journal-title":"J Am Chem Soc"},{"key":"9087_CR27","unstructured":"SMARTS \u2013 Language for Describing Molecular Patterns, Daylight Chemical Information Systems, Inc., Aliso Viejo, CA"},{"key":"9087_CR28","volume-title":"Computer-Assisted Drug Design","year":"1979","unstructured":"Marshall GR, Barry CD, Bosshard HE, Dammkoehler RA, Dunn DA, In Olson EC, Christoffersen RE (eds) (1979) Computer-assisted drug design. American Chemical Society, Washington, DC, pp 205\u2013226"},{"key":"9087_CR29","first-page":"23","volume-title":"Pharmacophore perception, development, and use in drug design","year":"2000","unstructured":"Beusen DD, Marshall GR, In Guner OF (ed) (2000) Pharmacophore perception, development, and use in drug design. International University Line, La Jolla, CA, pp 23\u201345"},{"key":"9087_CR30","doi-asserted-by":"crossref","first-page":"38","DOI":"10.1021\/ci960464+","volume":"37","author":"JH Van Drie","year":"1997","unstructured":"Van Drie JH (1997) J Chem Inf Comput Sci 37:38","journal-title":"J Chem Inf Comput Sci"},{"key":"9087_CR31","doi-asserted-by":"crossref","first-page":"653","DOI":"10.1023\/A:1021954728347","volume":"16","author":"Y Patel","year":"2002","unstructured":"Patel Y, Gillet VJ, Bravi G, Leach AR (2002) J Comput-Aided Mol Design 16:653","journal-title":"J Comput-Aided Mol Design"},{"key":"9087_CR32","doi-asserted-by":"crossref","first-page":"811","DOI":"10.1093\/jac\/42.6.811","volume":"42","author":"WJ Suling","year":"1998","unstructured":"Suling WJ, Reynolds RC, Barrow EW, Wilson LN, Piper JR, Barrow WW (1998) J Antimicrob Chemother 42:811","journal-title":"J Antimicrob Chemother"},{"key":"9087_CR33","doi-asserted-by":"crossref","first-page":"2784","DOI":"10.1128\/AAC.44.10.2784-2793.2000","volume":"44","author":"WJ Suling","year":"2000","unstructured":"Suling WJ, Seitz LE, Pathak V, Westbrook L, Barrow EW, Zywno-Van-Ginkel S, Reynolds RC, Piper JR, Barrow W (2000) Antimicrob Agents Chemoth 44:2784","journal-title":"Antimicrob Agents Chemoth"},{"key":"9087_CR34","doi-asserted-by":"crossref","first-page":"41","DOI":"10.1021\/jm010360c","volume":"45","author":"AK Debnath","year":"2002","unstructured":"Debnath AK (2002) J Med Chem 45:41","journal-title":"J Med Chem"},{"key":"9087_CR35","unstructured":"Maestro 7.5 (2006) Schrodinger, LLC, New York, NY"},{"key":"9087_CR36","unstructured":"World Drug Index (2001) Thomson Scientific"},{"key":"9087_CR37","unstructured":"Wold H, In Gani J (ed) (1975) Perspectives in probability and statistics, Papers in Honour of Bartlett MS on the Occasion of His Sixty-Fifth Birthday, Academic Press, London, pp 117\u2013142"},{"key":"9087_CR38","doi-asserted-by":"crossref","first-page":"735","DOI":"10.1137\/0905052","volume":"5","author":"S Wold","year":"1984","unstructured":"Wold S, Ruhe H, Wold H, Dunn WJI (1984) SIAM J Scientific Stat Comput 5:735","journal-title":"SIAM J Scientific Stat Comput"}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-006-9087-6.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1007\/s10822-006-9087-6\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-006-9087-6","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2019,5,31]],"date-time":"2019-05-31T01:22:55Z","timestamp":1559265775000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/s10822-006-9087-6"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2006,11,24]]},"references-count":38,"journal-issue":{"issue":"10-11","published-print":{"date-parts":[[2006,12,21]]}},"alternative-id":["9087"],"URL":"https:\/\/doi.org\/10.1007\/s10822-006-9087-6","relation":{},"ISSN":["0920-654X","1573-4951"],"issn-type":[{"value":"0920-654X","type":"print"},{"value":"1573-4951","type":"electronic"}],"subject":[],"published":{"date-parts":[[2006,11,24]]}}}