{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,10,24]],"date-time":"2025-10-24T07:44:58Z","timestamp":1761291898958,"version":"build-2065373602"},"reference-count":27,"publisher":"Elsevier BV","issue":"4-5","license":[{"start":{"date-parts":[[2000,1,1]],"date-time":"2000-01-01T00:00:00Z","timestamp":946684800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"},{"start":{"date-parts":[[2000,1,1]],"date-time":"2000-01-01T00:00:00Z","timestamp":946684800000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/legal\/tdmrep-license"}],"content-domain":{"domain":["elsevier.com","sciencedirect.com"],"crossmark-restriction":true},"short-container-title":["Journal of Molecular Graphics and Modelling"],"published-print":{"date-parts":[[2000]]},"DOI":"10.1016\/s1093-3263(00)00069-3","type":"journal-article","created":{"date-parts":[[2002,7,25]],"date-time":"2002-07-25T07:58:20Z","timestamp":1027583900000},"page":"478-496","update-policy":"https:\/\/doi.org\/10.1016\/elsevier_cm_policy","source":"Crossref","is-referenced-by-count":19,"title":["Efficient combinatorial filtering for desired molecular properties of reaction products"],"prefix":"10.1016","volume":"18","author":[{"given":"Shenghua","family":"Shi","sequence":"first","affiliation":[]},{"given":"Zhengwei","family":"Peng","sequence":"additional","affiliation":[]},{"given":"Jaroslaw","family":"Kostrowicki","sequence":"additional","affiliation":[]},{"given":"Genevieve","family":"Paderes","sequence":"additional","affiliation":[]},{"given":"Atsuo","family":"Kuki","sequence":"additional","affiliation":[]}],"member":"78","reference":[{"key":"10.1016\/S1093-3263(00)00069-3_BIB1","doi-asserted-by":"crossref","unstructured":"Van Drie, J.H., and Lajiness, M.S. Approaches to virtual Library design. Drug Discovery Today 1998, 3, 274\u2013283 (see also the references therein)","DOI":"10.1016\/S1359-6446(98)01186-6"},{"key":"10.1016\/S1093-3263(00)00069-3_BIB2","doi-asserted-by":"crossref","first-page":"63","DOI":"10.1021\/ci990015k","article-title":"Evaluation of reagent-based and product-based strategies in the design of combinatorial library subsets","volume":"40","author":"Jamois","year":"2000","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"10.1016\/S1093-3263(00)00069-3_BIB3","doi-asserted-by":"crossref","first-page":"1010","DOI":"10.1021\/ci9800209","article-title":"Virtual compound libraries","volume":"38","author":"Cramer","year":"1998","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"10.1016\/S1093-3263(00)00069-3_BIB4","doi-asserted-by":"crossref","first-page":"32","DOI":"10.1021\/cc9800024","article-title":"Beyond mere diversity","volume":"1","author":"Martin","year":"1999","journal-title":"J. Comb. Chem."},{"key":"10.1016\/S1093-3263(00)00069-3_BIB5","doi-asserted-by":"crossref","first-page":"3","DOI":"10.1016\/S0169-409X(96)00423-1","article-title":"Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings","volume":"23","author":"Lipinski","year":"1997","journal-title":"Adv. Drug Delivery Rev."},{"key":"10.1016\/S1093-3263(00)00069-3_BIB6","doi-asserted-by":"crossref","first-page":"342","DOI":"10.1002\/(SICI)1097-0134(199607)25:3<342::AID-PROT6>3.0.CO;2-H","article-title":"Exploring the energy landscapes of molecular recognition by a genetic algorithm","volume":"25","author":"Verkhivker","year":"1996","journal-title":"Proteins"},{"key":"10.1016\/S1093-3263(00)00069-3_BIB7","doi-asserted-by":"crossref","first-page":"2304","DOI":"10.1021\/jm970033y","article-title":"Designing combinatorial library mixtures using a genetic algorithm","volume":"40","author":"Brown","year":"1997","journal-title":"J. Med. Chem."},{"key":"10.1016\/S1093-3263(00)00069-3_BIB8","doi-asserted-by":"crossref","first-page":"731","DOI":"10.1021\/ci970420g","article-title":"The effectiveness of reactant pools for generating structurally-diverse combinatorial libraries","volume":"37","author":"Gillet","year":"1997","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"10.1016\/S1093-3263(00)00069-3_BIB9","doi-asserted-by":"crossref","first-page":"310","DOI":"10.1021\/ci00024a021","article-title":"Using a genetic algorithm to suggest combinatorial libraries","volume":"35","author":"Sheridan","year":"1995","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"10.1016\/S1093-3263(00)00069-3_BIB10","doi-asserted-by":"crossref","first-page":"251","DOI":"10.1021\/ci970095x","article-title":"Rational combinatorial library design. 1. Focus-2D","volume":"38","author":"Zheng","year":"1998","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"10.1016\/S1093-3263(00)00069-3_BIB11","doi-asserted-by":"crossref","unstructured":"Pickett, S.D., McLay, I.M., and Clark, D.E. Enhancing the hit-to-lead properties of lead optimization libraries. J. Chem. Inf. Comput. Sci. 2000, 40, 263\u2013272","DOI":"10.1021\/ci990261w"},{"key":"10.1016\/S1093-3263(00)00069-3_BIB12","doi-asserted-by":"crossref","first-page":"62","DOI":"10.1021\/ci960088t","article-title":"Managing the combinatorial explosion","volume":"37","author":"Leland","year":"1997","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"10.1016\/S1093-3263(00)00069-3_BIB13","unstructured":"Available Chemicals Directory, version 99. 1, Molecular Design Limited, San Leandro, CA 94577"},{"key":"10.1016\/S1093-3263(00)00069-3_BIB14","unstructured":"Proprietary programs, LCALC, of Agouron Pharmaceuticals, Inc."},{"key":"10.1016\/S1093-3263(00)00069-3_BIB15","doi-asserted-by":"crossref","first-page":"83","DOI":"10.1002\/jps.2600840120","article-title":"Atom\/fragment contribution method for estimating octanol-water partition coefficients","volume":"84","author":"Meylan","year":"1995","journal-title":"J. Pharm. Sci."},{"key":"10.1016\/S1093-3263(00)00069-3_BIB16","unstructured":"The Basis Products approach and its application in the design of combinatorial libraries, to be published"},{"key":"10.1016\/S1093-3263(00)00069-3_BIB17","unstructured":"Pan-reaction Combinatorial Filtering for efficient library design across broad virtual libraries, to be published"},{"key":"10.1016\/S1093-3263(00)00069-3_BIB18","doi-asserted-by":"crossref","first-page":"5441","DOI":"10.1021\/ja974116f","article-title":"Backbone amide linler (BAL) strategy for solid-phase synthesis of c-terminal-nodified abd cyclic peptides","volume":"120","author":"Jensen","year":"1998","journal-title":"J. Am. Chem. Soc."},{"key":"10.1016\/S1093-3263(00)00069-3_BIB19","doi-asserted-by":"crossref","first-page":"1030","DOI":"10.1021\/ci960343+","article-title":"Chemical information in 3D","volume":"36","author":"Gasteiger","year":"1996","journal-title":"J. Chem. Inf. Comput. Sci."},{"key":"#cr-split#-10.1016\/S1093-3263(00)00069-3_BIB20.1","doi-asserted-by":"crossref","unstructured":"Moriguchi, I., Hirono, S., Liu, Q., Izumi, N., and Matsushita, Y. Simple method of calculating octanol\/water partition coefficient. Chem. Pharm. Bull. 1992, 40, 127-130","DOI":"10.1248\/cpb.40.127"},{"key":"#cr-split#-10.1016\/S1093-3263(00)00069-3_BIB20.2","doi-asserted-by":"crossref","unstructured":"Moriguchi, I., Hirono, S., Izumi N., and Hirano, H. Comparison of reliability of LogP values for drugs calculated by several methods. Chem. Pharm. Bull. 1994, 42, 976-978","DOI":"10.1248\/cpb.42.976"},{"key":"10.1016\/S1093-3263(00)00069-3_BIB21","doi-asserted-by":"crossref","unstructured":"CLOGP v 4.0 for Unix, BioByte Corp., 201 W. Fourth Street, Suite 204, Claremont, CA 91711; see Leo, A.J. Calculating Log Poct from structures. Chem. Rev. 1993, 93, 1281\u20131306 and references cited within for details","DOI":"10.1021\/cr00020a001"},{"key":"10.1016\/S1093-3263(00)00069-3_BIB22","doi-asserted-by":"crossref","first-page":"512","DOI":"10.1248\/cpb.43.512","article-title":"Critique of recent comparison of log P calculation methods","volume":"43","author":"Leo","year":"1995","journal-title":"Chem. Pharm. Bull."},{"key":"10.1016\/S1093-3263(00)00069-3_BIB23","unstructured":"William Meylan, Personal Communication"},{"key":"#cr-split#-10.1016\/S1093-3263(00)00069-3_BIB24.1","doi-asserted-by":"crossref","unstructured":"For application of various polar molecular surfaces to drug absorption, one may consult the following references and references cited by them. Palm, P., Stenberg, P., Luthman, K., and Artursson, P. Polar molecular surface properties predict the intestinal absorption of drugs in humans. Pharm. Res. 1997, 14, 568-571","DOI":"10.1023\/A:1012188625088"},{"key":"#cr-split#-10.1016\/S1093-3263(00)00069-3_BIB24.2","doi-asserted-by":"crossref","unstructured":"Krarup, L.H., Christensen, I.T., Hovgaard, L., and Frokjaer, S. Predicting drug absorption from molecular surface properties based on molecular dynamics simulations. Pharm. Res. 1998, 15, 972-978","DOI":"10.1023\/A:1011905522110"},{"key":"#cr-split#-10.1016\/S1093-3263(00)00069-3_BIB24.3","doi-asserted-by":"crossref","unstructured":"Clark, D.E. Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 1. Prediction of intestinal absorption. J. Pharm. Sci. 1999, 88, 807-814","DOI":"10.1021\/js9804011"}],"container-title":["Journal of Molecular Graphics and Modelling"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326300000693?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S1093326300000693?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2025,10,21]],"date-time":"2025-10-21T20:38:00Z","timestamp":1761079080000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S1093326300000693"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2000]]},"references-count":27,"journal-issue":{"issue":"4-5","published-print":{"date-parts":[[2000]]}},"alternative-id":["S1093326300000693"],"URL":"https:\/\/doi.org\/10.1016\/s1093-3263(00)00069-3","relation":{},"ISSN":["1093-3263"],"issn-type":[{"type":"print","value":"1093-3263"}],"subject":[],"published":{"date-parts":[[2000]]},"assertion":[{"value":"Elsevier","name":"publisher","label":"This article is maintained by"},{"value":"Efficient combinatorial filtering for desired molecular properties of reaction products","name":"articletitle","label":"Article Title"},{"value":"Journal of Molecular Graphics and Modelling","name":"journaltitle","label":"Journal Title"},{"value":"https:\/\/doi.org\/10.1016\/S1093-3263(00)00069-3","name":"articlelink","label":"CrossRef DOI link to publisher maintained version"},{"value":"converted-article","name":"content_type","label":"Content Type"},{"value":"Copyright \u00a9 2000 Elsevier Science Inc. All rights reserved.","name":"copyright","label":"Copyright"}]}}