{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,8,18]],"date-time":"2026-08-18T20:12:07Z","timestamp":1787083927453,"version":"3.56.0"},"reference-count":66,"publisher":"Springer Science and Business Media LLC","issue":"8","license":[{"start":{"date-parts":[[2013,8,1]],"date-time":"2013-08-01T00:00:00Z","timestamp":1375315200000},"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":[[2013,8]]},"DOI":"10.1007\/s10822-013-9676-0","type":"journal-article","created":{"date-parts":[[2013,9,3]],"date-time":"2013-09-03T12:48:06Z","timestamp":1378212486000},"page":"655-664","source":"Crossref","is-referenced-by-count":10,"title":["Automated molecule editing in molecular design"],"prefix":"10.1007","volume":"27","author":[{"given":"Peter W.","family":"Kenny","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Carlos A.","family":"Montanari","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Igor M.","family":"Prokopczyk","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Fernanda A.","family":"Sala","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Geraldo Rodrigues","family":"Sartori","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"297","published-online":{"date-parts":[[2013,9,4]]},"reference":[{"key":"9676_CR1","unstructured":"Kenny PW, Sadowski J (2005) Structure modification in chemical databases. Methods and principles in medicinal chemistry. In: Oprea T (ed) Chemoinformatics in drug discovery. 23:271\u2013285"},{"key":"9676_CR2","unstructured":"Barnard JM, Kenny PW, Wallace PN (2012) Representing chemical structures in databases for drug design. RSC drug discovery series 13 (drug design strategies) 164\u2013191"},{"key":"9676_CR3","doi-asserted-by":"crossref","first-page":"1502","DOI":"10.2174\/156802607782194761","volume":"7","author":"C Southan","year":"2007","unstructured":"Southan C, V\u00e1rkonyi P, Muresan S (2007) Complementarity between public and commercial databases: new opportunities in medicinal chemistry informatics. Curr Top Med Chem 7:1502\u20131508","journal-title":"Curr Top Med Chem"},{"key":"9676_CR4","doi-asserted-by":"crossref","first-page":"1962","DOI":"10.1021\/jm030504i","volume":"47","author":"PD Lyne","year":"2004","unstructured":"Lyne PD, Kenny PW, Cosgrove DA, Deng C, Zabludoff S, Wendoloski JJ, Ashwell S (2004) Identification of compounds with nanomolar binding affinity for checkpoint kinase-1 using knowledge-based virtual screening. J Med Chem 47:1962\u20131968","journal-title":"J Med Chem"},{"key":"9676_CR5","doi-asserted-by":"crossref","first-page":"7477","DOI":"10.1021\/jm0501026","volume":"48","author":"JR Krumrine","year":"2005","unstructured":"Krumrine JR, Maynard AT, Lerman CL (2005) Statistical tools for virtual screening. J Med Chem 48:7477\u20137481","journal-title":"J Med Chem"},{"key":"9676_CR6","doi-asserted-by":"crossref","first-page":"177","DOI":"10.1021\/ci049714+","volume":"45","author":"JJ Irwin","year":"2005","unstructured":"Irwin JJ, Shoichet BK (2005) ZINC-a free database of commercially available compounds for virtual screening. J Chem Inf Sci 45:177\u2013182","journal-title":"J Chem Inf Sci"},{"key":"9676_CR7","doi-asserted-by":"crossref","first-page":"160","DOI":"10.1016\/S1359-6446(97)01163-X","volume":"3","author":"WP Walters","year":"1998","unstructured":"Walters WP, Stahl MT, Murcko MA (1998) Virtual screening\u2013an overview. Drug Discov Today 3:160\u2013178","journal-title":"Drug Discov Today"},{"key":"9676_CR8","unstructured":"SMIRKS Theory Manual, Daylight Chemical Information Systems, Inc., Laguna Niguel, CA 92677. http:\/\/www.daylight.com\/dayhtml\/doc\/theory\/theory.smirks.html . Accessed 16 Dec 2012"},{"key":"9676_CR9","unstructured":"Daylight toolkit, Daylight Chemical Information Systems, Inc., Laguna Niguel, CA 92677. http:\/\/www.daylight.com\/products\/toolkit.html . Accessed 16 Dec 2012"},{"key":"9676_CR10","unstructured":"SMARTS Theory Manual, Daylight Chemical Information Systems, Inc., Laguna Niguel, CA 92677. http:\/\/www.daylight.com\/dayhtml\/doc\/theory\/theory.smarts.html . Accessed 20 May 2013"},{"key":"9676_CR11","unstructured":"Bartlett PA, Shea GT, Telfer SJ, Waterman S (1989) CAVEAT: a program to facilitate the structure-derived design of biologically active molecules. Special publication-Royal Society of Chemistry. Mol Recognit Chem Biochem. Probl 78, 182\u2013196"},{"key":"9676_CR12","doi-asserted-by":"crossref","first-page":"2894","DOI":"10.1002\/(SICI)1521-3773(19991004)38:19<2894::AID-ANIE2894>3.0.CO;2-F","volume":"38","author":"G Schneider","year":"1999","unstructured":"Schneider G, Neidhart W, Giller T, Schmid G (1999) \u201cScaffold-Hopping\u201d by topological pharmacophore search: a contribution to virtual screening. Angew Chem Int Ed 38:2894\u20132896","journal-title":"Angew Chem Int Ed"},{"key":"9676_CR13","unstructured":"Unity. Tripos International, St. Louis, MO 63144-2319. http:\/\/www.tripos.com\/index.php?family=modules,SimplePage,,,&page=UNITY . Accessed 25 May 2013"},{"key":"9676_CR14","doi-asserted-by":"crossref","first-page":"225","DOI":"10.1007\/BF01533070","volume":"3","author":"JH Drie Van","year":"1989","unstructured":"Van Drie JH, Weininger D, Martin YC (1989) ALADDIN: an integrated tool for computer-assisted molecular design and pharmacophore recognition from geometric, steric, and substructure searching of three-dimensional molecular structures. J Comput Aided Mol Des 3:225\u2013251","journal-title":"J Comput Aided Mol Des"},{"key":"9676_CR15","doi-asserted-by":"crossref","first-page":"31","DOI":"10.1021\/ci00057a005","volume":"28","author":"D Weininger","year":"1988","unstructured":"Weininger D (1988) SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules. J Chem Inf Comp Sci 28:31\u201336","journal-title":"J Chem Inf Comp Sci"},{"key":"9676_CR16","doi-asserted-by":"crossref","first-page":"97","DOI":"10.1021\/ci00062a008","volume":"29","author":"D Weininger","year":"1989","unstructured":"Weininger D, Weininger A, Weininger JL (1989) SMILES. 2. Algorithm for generation of unique SMILES notation. J Chem Inf Comp Sci 29:97\u2013101","journal-title":"J Chem Inf Comp Sci"},{"key":"9676_CR17","unstructured":"OEChem Toolkit Manual, OpenEye Scientific Software, Santa Fe, NM 87508. http:\/\/www.eyesopen.com\/docs\/toolkits\/current\/html\/OEChem_TK-c++\/index.html . Accessed 26 Oct 2012"},{"key":"9676_CR18","doi-asserted-by":"crossref","first-page":"1568","DOI":"10.1016\/j.bmcl.2009.01.110","volume":"19","author":"AD Morley","year":"2009","unstructured":"Morley AD, Kenny PW, Burton B, Heald RA, MacFaul PA, Mullett J, Page K, Porres SS, Ribeiro LR, Smith P, Ward S, Wilkinson TJ (2009) 5-Aminopyrimidin-2-ylnitriles as cathepsin K inhibitors. Bioorg Med Chem Lett 19:1568\u20131661","journal-title":"Bioorg Med Chem Lett"},{"key":"9676_CR19","first-page":"1","volume":"1","author":"J Elguero","year":"1975","unstructured":"Elguero J, Marzin C, Katritzky AR, Lind P (1975) The tautomerism of heterocycles. Adv Heterocycl Chem Suppl 1:1\u2013656","journal-title":"Adv Heterocycl Chem Suppl"},{"key":"9676_CR20","doi-asserted-by":"crossref","first-page":"1555","DOI":"10.1039\/p29850001555","volume":"2","author":"RG Button","year":"1985","unstructured":"Button RG, Cairns JP, Taylor PJ (1985) Tautomeric ratio in 4-methylthiazol-2-ylguanidine, a model guanidinoheterocycle. J Chem Soc Perkin Trans 2:1555\u20131558","journal-title":"J Chem Soc Perkin Trans"},{"key":"9676_CR21","doi-asserted-by":"crossref","first-page":"1903","DOI":"10.1039\/p29890001903","volume":"2","author":"A Albert","year":"1989","unstructured":"Albert A, Taylor PJ (1989) The tautomerism of 1,2,3-triazole in aqueous solution. J Chem Soc Perkin Trans 2:1903\u20131905","journal-title":"J Chem Soc Perkin Trans"},{"key":"9676_CR22","doi-asserted-by":"crossref","first-page":"693","DOI":"10.1007\/s10822-009-9303-2","volume":"23","author":"YC Martin","year":"2009","unstructured":"Martin YC (2009) Let\u2019s not forget tautomers. J Comput Aid Mol Des 23:693\u2013704","journal-title":"J Comput Aid Mol Des"},{"key":"9676_CR23","doi-asserted-by":"crossref","first-page":"485","DOI":"10.1007\/s10822-010-9329-5","volume":"24","author":"RA Sayle","year":"2010","unstructured":"Sayle RA (2010) So you think you understand tautomerism? J Comput Aid Mol Des 24:485\u2013496","journal-title":"J Comput Aid Mol Des"},{"key":"9676_CR24","doi-asserted-by":"crossref","first-page":"2342","DOI":"10.1021\/ci060109b","volume":"46","author":"F Oellien","year":"2006","unstructured":"Oellien F, Cramer J, Beyer C, Ihlenfeldt W-D, Selzer PM (2006) The impact of tautomer forms on pharmacophore-based virtual screening. J Chem Inf Model 46:2342\u20132354","journal-title":"J Chem Inf Model"},{"key":"9676_CR25","doi-asserted-by":"crossref","first-page":"89","DOI":"10.1002\/mrc.1481","volume":"43","author":"RM Claramunt","year":"2005","unstructured":"Claramunt RM, Garcia MA, Lopez C, Trofimenko S, Yap GPA, Alkorta I, Elguero J (2005) The tautomerism of 1H-pyrazole-3(5)-(N-tert-butyl)carboxamide in the solid state and in solution. Magn Reson Chem 43:89\u201391","journal-title":"Magn Reson Chem"},{"key":"9676_CR26","doi-asserted-by":"crossref","first-page":"2914","DOI":"10.1021\/je900005c","volume":"54","author":"F Khalili","year":"2009","unstructured":"Khalili F, Henni A, East ALL (2009) pKa values of some piperazines at (298, 303, 313, and 323) K. J Chem Eng Data 54:2914\u20132917","journal-title":"J Chem Eng Data"},{"key":"9676_CR27","doi-asserted-by":"crossref","first-page":"96","DOI":"10.1021\/ja01280a022","volume":"59","author":"Louis P Hammett","year":"1937","unstructured":"Hammett LP (1937) Effect of structure upon the reactions of organic compounds Benzene derivatives. J Am Chem Soc 59:96\u2013103","journal-title":"J Am Chem Soc"},{"key":"9676_CR28","doi-asserted-by":"crossref","first-page":"395","DOI":"10.1021\/jm00334a001","volume":"7","author":"SM Free","year":"1964","unstructured":"Free SM, Wilson JW (1964) A mathematical contribution to structure-activity studies. J Med Chem 7:395\u2013399","journal-title":"J Med Chem"},{"key":"9676_CR29","doi-asserted-by":"crossref","first-page":"850","DOI":"10.1016\/j.bmcl.2008.12.003","volume":"19","author":"AM Birch","year":"2009","unstructured":"Birch AM, Kenny PW, Simpson I, Whittamore PRO (2009) Matched molecular pair analysis of activity and properties of glycogen phosphorylase inhibitors. Bioorg Med Chem Lett 19:850\u2013853","journal-title":"Bioorg Med Chem Lett"},{"key":"9676_CR30","doi-asserted-by":"crossref","first-page":"1420","DOI":"10.1063\/1.1740193","volume":"22","author":"RW Zwanzig","year":"1954","unstructured":"Zwanzig RW (1954) High-temperature equation of state by a perturbation method I. Nonpolar gases. J Chem Phys 22:1420\u20131426","journal-title":"J Chem Phys"},{"key":"9676_CR31","doi-asserted-by":"crossref","first-page":"41","DOI":"10.1016\/S1574-1400(07)03004-6","volume":"3","author":"MR Shirts","year":"2007","unstructured":"Shirts MR, Mobley DL, Chodera JD (2007) Alchemical free energy calculations: ready for prime time? Ann Rep Comp Chem 3:41\u201359","journal-title":"Ann Rep Comp Chem"},{"key":"9676_CR32","doi-asserted-by":"crossref","first-page":"1535","DOI":"10.1021\/ci060117s","volume":"46","author":"GM Maggiora","year":"2006","unstructured":"Maggiora GM (2006) On outliers and activity cliffs-why QSAR often disappoints. J Chem Inf Model 46:1535","journal-title":"J Chem Inf Model"},{"key":"9676_CR33","doi-asserted-by":"crossref","first-page":"8209","DOI":"10.1021\/jm100933w","volume":"53","author":"AM Wassermann","year":"2010","unstructured":"Wassermann AM, Wawer M, Bajorath J (2010) Activity landscape representations for structure\u2014activity relationship analysis. J Med Chem 53:8209\u20138223","journal-title":"J Med Chem"},{"key":"9676_CR34","doi-asserted-by":"crossref","first-page":"2932","DOI":"10.1021\/jm201706b","volume":"55","author":"D Stumpfe","year":"2012","unstructured":"Stumpfe D, Bajorath J (2012) Exploring activity cliffs in medicinal chemistry. J Med Chem 55:2932\u20132942","journal-title":"J Med Chem"},{"key":"9676_CR35","doi-asserted-by":"crossref","first-page":"3049","DOI":"10.1021\/jm960290n","volume":"39","author":"DE Patterson","year":"1996","unstructured":"Patterson DE, Cramer RD, Ferguson AM, Clark RD, Weinberger LE (1996) Neighborhood behavior: a useful concept for validation of \u201cmolecular diversity\u201d descriptors. J Med Chem 39:3049\u20133059","journal-title":"J Med Chem"},{"key":"9676_CR36","doi-asserted-by":"crossref","first-page":"513","DOI":"10.1007\/s10822-009-9264-5","volume":"23","author":"N Blomberg","year":"2009","unstructured":"Blomberg N, Cosgrove DA, Kenny PW, Kolmodin K (2009) Design of compound libraries for fragment screening. J Comput Aid Mol Des 23:513\u2013525","journal-title":"J Comput Aid Mol Des"},{"key":"9676_CR37","doi-asserted-by":"crossref","first-page":"6672","DOI":"10.1021\/jm0605233","volume":"49","author":"AG Leach","year":"2006","unstructured":"Leach AG, Jones HD, Cosgrove DA, Kenny PW, Ruston L, MacFaul P, Wood JM, Colclough N, Law B (2006) Matched molecular pairs as a guide in the optimization of pharmaceutical properties; a study of aqueous solubility, plasma protein binding and oral exposure. J Med Chem 49:6672\u20136682","journal-title":"J Med Chem"},{"key":"9676_CR38","doi-asserted-by":"crossref","first-page":"7739","DOI":"10.1021\/jm200452d","volume":"54","author":"E Griffen","year":"2011","unstructured":"Griffen E, Leach AG, Robb GR, Warner DJ (2011) Matched molecular pairs as a medicinal chemistry tool. J Med Chem 54:7739\u20137750","journal-title":"J Med Chem"},{"key":"9676_CR39","doi-asserted-by":"crossref","first-page":"518","DOI":"10.1002\/ddr.21045","volume":"73","author":"AM Wassermann","year":"2012","unstructured":"Wassermann AM, Dimova D, Iyer P, Bajorath J (2012) Advances in computational medicinal chemistry: matched molecular pair analysis. Drug Dev Res 73:518\u2013527","journal-title":"Drug Dev Res"},{"key":"9676_CR40","doi-asserted-by":"crossref","unstructured":"Dossetter AG, Griffen EJ, Leach AG (2013) Matched molecular pair analysis in drug discovery. Drug Discov Today 18:724\u2013731","DOI":"10.1016\/j.drudis.2013.03.003"},{"key":"9676_CR41","doi-asserted-by":"crossref","first-page":"3379","DOI":"10.1016\/S0968-0896(02)00239-0","volume":"10","author":"RJ Herr","year":"2002","unstructured":"Herr RJ (2002) 5-Substituted 1H-tetrazoles as carboxylic acid isosteres: medicinal chemistry and synthetic methods. Bioorg Med Chem 10:3379\u20133393","journal-title":"Bioorg Med Chem"},{"key":"9676_CR42","unstructured":"LOGKOW, A databank of evaluated octanol-water partition coefficients: http:\/\/logkow.cisti.nrc.ca\/logkow\/index.jsp . Accessed 26 Oct 2012"},{"key":"9676_CR43","doi-asserted-by":"crossref","first-page":"563","DOI":"10.1039\/cs9790800563","volume":"8","author":"CW Thornber","year":"1979","unstructured":"Thornber CW (1979) Isosterism and molecular modification in drug design. Chem Soc Rev 8:563\u2013580","journal-title":"Chem Soc Rev"},{"key":"9676_CR44","doi-asserted-by":"crossref","first-page":"3147","DOI":"10.1021\/cr950066q","volume":"96","author":"GA Patani","year":"1996","unstructured":"Patani GA, LaVoie EJ (1996) Bioisosterism: a rational approach in drug design. Chem Rev 96:3147\u20133176","journal-title":"Chem Rev"},{"key":"9676_CR45","doi-asserted-by":"crossref","first-page":"103","DOI":"10.1021\/ci0100806","volume":"42","author":"RP Sheridan","year":"2002","unstructured":"Sheridan RP (2002) The most common chemical replacements in drug-like compounds. J Chem Inf Comp Sci 42:103\u2013108","journal-title":"J Chem Inf Comp Sci"},{"key":"9676_CR46","doi-asserted-by":"crossref","first-page":"2529","DOI":"10.1021\/jm1013693","volume":"54","author":"Nicholas A Meanwell","year":"2011","unstructured":"Meanwell Nicholas A (2011) Synopsis of some recent tactical application of bioisosteres in drug design. J Med Chem 54:2529\u20132591","journal-title":"J Med Chem"},{"key":"9676_CR47","doi-asserted-by":"crossref","first-page":"339","DOI":"10.1002\/wcms.1148","volume":"3","author":"G Papadatos","year":"2013","unstructured":"Papadatos G, Brown N (2013) In silico applications of bioisosterism in contemporary medicinal chemistry practice. WIREs Comput Mol Sci 3:339\u2013354","journal-title":"WIREs Comput Mol Sci"},{"key":"9676_CR48","doi-asserted-by":"crossref","first-page":"1817","DOI":"10.1021\/jm2013248","volume":"55","author":"J Bostr\u00f6m","year":"2012","unstructured":"Bostr\u00f6m J, Hogner A, Llinas A, Wellner E, Plowright AT (2012) Oxadiazoles in medicinal chemistry. J Med Chem 55:1817\u20131830","journal-title":"J Med Chem"},{"key":"9676_CR49","doi-asserted-by":"crossref","first-page":"6455","DOI":"10.1021\/jm300684u","volume":"55","author":"JJ Sutherland","year":"2012","unstructured":"Sutherland JJ, Raymond JW, Stevens JL, Baker TK, Watson DE (2012) Relating molecular properties and in vitro assay results to in vivo drug disposition and toxicity outcomes. J Med Chem 55:6455\u20136466","journal-title":"J Med Chem"},{"key":"9676_CR50","doi-asserted-by":"crossref","first-page":"4444","DOI":"10.1021\/ja036309a","volume":"126","author":"RD Bach","year":"2004","unstructured":"Bach RD, Dmitrenko O (2004) Strain energy of small ring hydrocarbons. Influence of C\u2013H bond dissociation energies. J Am Chem Soc 126:4444\u20134452","journal-title":"J Am Chem Soc"},{"key":"9676_CR51","doi-asserted-by":"crossref","first-page":"17087","DOI":"10.1021\/ja065348u","volume":"128","author":"Z Tian","year":"2006","unstructured":"Tian Z, Fattahi A, Lis L, Kass SR (2006) Cycloalkane and cycloalkene C\u2013H bond dissociation energies. J Am Chem Soc 128:17087\u201317092","journal-title":"J Am Chem Soc"},{"key":"9676_CR52","doi-asserted-by":"crossref","first-page":"5773","DOI":"10.1016\/S0040-4020(99)00242-2","volume":"55","author":"CL Perrin","year":"1999","unstructured":"Perrin CL, Fabian MA, Rivero IA (1999) Basicities of cycloalkylamines: Baeyer strain theory revisited. Tetrahedron 55:5773\u20135780","journal-title":"Tetrahedron"},{"key":"9676_CR53","unstructured":"ChEMBL version 15. http:\/\/www.ebi.ac.uk\/chembl . Accessed 30 May 2013"},{"key":"9676_CR54","doi-asserted-by":"crossref","first-page":"339","DOI":"10.1021\/ci900450m","volume":"50","author":"J Hussain","year":"2010","unstructured":"Hussain J, Rea C (2010) Computationally efficient algorithm to identify matched molecular pairs (MMPs) in large data sets. J Chem Inf Model 50:339\u2013348","journal-title":"J Chem Inf Model"},{"key":"9676_CR55","doi-asserted-by":"crossref","first-page":"1350","DOI":"10.1021\/ci100084s","volume":"50","author":"DJ Warner","year":"2010","unstructured":"Warner DJ, Griffen EJ, St-Gallay SA (2010) WizePairZ: a novel algorithm to identify, encode, and exploit matched molecular pairs with unspecified cores in medicinal chemistry. J Chem Inf Model 50:1350\u20131357","journal-title":"J Chem Inf Model"},{"key":"9676_CR56","doi-asserted-by":"crossref","first-page":"1872","DOI":"10.1021\/ci100258p","volume":"50","author":"G Papadatos","year":"2010","unstructured":"Papadatos G, Alkarouri M, Gillet VJ, Willett P, Kadirkamanathan V, Luscombe CN, Bravi G, Richmond NJ, Pickett SD, Hussain J, Pritchard JM, Cooper AWJ, MacDonald SJF (2010) Lead optimization using matched molecular pairs: inclusion of contextual information for enhanced prediction of hERG inhibition, solubility, and lipophilicity. J Chem Inf Model 50:1872\u20131886","journal-title":"J Chem Inf Model"},{"key":"9676_CR57","doi-asserted-by":"crossref","first-page":"725","DOI":"10.1084\/jem.188.4.725","volume":"188","author":"JC Engel","year":"1998","unstructured":"Engel JC, Doyle PS, Hsieh I, McKerrow JH (1998) Cysteine protease inhibitors cure an experimental Trypanosoma cruzi infection. J Exp Med 188:725\u2013734","journal-title":"J Exp Med"},{"key":"9676_CR58","doi-asserted-by":"crossref","first-page":"159","DOI":"10.1590\/S0074-02761909000200008","volume":"1","author":"C Chagas","year":"1909","unstructured":"Chagas C (1909) Nova tripanozomiaze humana: estudos sobre a morfolojia e o ciclo evolutivo do Schizotrypanum Cruzi n. gen., n. sp., ajente etiolojico de nova entidade morbida do homem. Mem Inst Oswaldo Cruz 1:159\u2013218","journal-title":"Mem Inst Oswaldo Cruz"},{"key":"9676_CR59","doi-asserted-by":"crossref","first-page":"624","DOI":"10.1016\/j.bmcl.2007.11.070","volume":"18","author":"P Jaishankar","year":"2008","unstructured":"Jaishankar P, Hansell E, Zhao D-M, Doyle PS, McKerrow JH, Renslo AR (2008) Potency and selectivity of P2\/P3-modified inhibitors of cysteine proteases from trypanosomes. Bioorg Med Chem Lett 18:624\u2013628","journal-title":"Bioorg Med Chem Lett"},{"key":"9676_CR60","doi-asserted-by":"crossref","first-page":"528","DOI":"10.1039\/c2md20010d","volume":"3","author":"AG Leach","year":"2012","unstructured":"Leach AG, Pilling EA, Rabow AA, Tomasi S, Asaad N, Buurma NJ, Ballard A, Narduolo S (2012) Enantiomeric pairs reveal that key medicinal chemistry parameters vary more than simple physical property based models can explain. Med Chem Commun 3:528\u2013540","journal-title":"Med Chem Commun"},{"key":"9676_CR61","doi-asserted-by":"crossref","first-page":"25697","DOI":"10.1074\/jbc.M109.014340","volume":"284","author":"ID Kerr","year":"2009","unstructured":"Kerr ID, Lee JH, Farady CJ, Marion R, Rickert M, Sajid M, Pandey KC, Caffrey CR, Legac J, Hansell E, McKerrow JH, Craik CS, Rosenthal PJ, Brinen LS (2009) Vinyl sulfones as antiparasitic agents and a structural basis for drug design. J Biol Chem 284:25697\u201325703","journal-title":"J Biol Chem"},{"key":"9676_CR62","unstructured":"OMEGA.OpenEye Scientific Software, Santa Fe, NM 87508. http:\/\/www.eyesopen.com\/omega . Accessed 28 Feb 2013"},{"key":"9676_CR63","doi-asserted-by":"crossref","unstructured":"Hawkins PCD, Skillman AG, Warren GL, Ellingson BA, Stahl MT\u00a0(2010) Conformer Generation with OMEGA: Algorithm and validation using high quality structures from the protein databank and Cambridge structural database. J Chem Inf Model 50:572\u2013584","DOI":"10.1021\/ci100031x"},{"key":"9676_CR64","doi-asserted-by":"crossref","first-page":"720","DOI":"10.1002\/(SICI)1096-987X(199905)20:7<720::AID-JCC7>3.0.CO;2-X","volume":"20","author":"TA Halgren","year":"1999","unstructured":"Halgren TA (1999) MMFF VI. MMFF94S option for energy minimization studies. J Comp Chem 20:720\u2013729","journal-title":"J Comp Chem"},{"key":"9676_CR65","unstructured":"SZYBKI. OpenEye Scientific Software, Santa Fe, NM 87508. http:\/\/www.eyesopen.com\/szybki . Accessed 28 Feb 2013"},{"key":"9676_CR66","unstructured":"GLIDE. http:\/\/www.schrodinger.com\/productpage\/14\/5\/21\/ . Accessed 30 May 2013"}],"container-title":["Journal of Computer-Aided Molecular Design"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-013-9676-0.pdf","content-type":"application\/pdf","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/article\/10.1007\/s10822-013-9676-0\/fulltext.html","content-type":"text\/html","content-version":"vor","intended-application":"text-mining"},{"URL":"http:\/\/link.springer.com\/content\/pdf\/10.1007\/s10822-013-9676-0","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2019,5,31]],"date-time":"2019-05-31T01:23:14Z","timestamp":1559265794000},"score":1,"resource":{"primary":{"URL":"http:\/\/link.springer.com\/10.1007\/s10822-013-9676-0"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2013,8]]},"references-count":66,"journal-issue":{"issue":"8","published-print":{"date-parts":[[2013,8]]}},"alternative-id":["9676"],"URL":"https:\/\/doi.org\/10.1007\/s10822-013-9676-0","relation":{},"ISSN":["0920-654X","1573-4951"],"issn-type":[{"value":"0920-654X","type":"print"},{"value":"1573-4951","type":"electronic"}],"subject":[],"published":{"date-parts":[[2013,8]]}}}