{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,4,2]],"date-time":"2026-04-02T09:59:09Z","timestamp":1775123949706,"version":"3.50.1"},"reference-count":79,"publisher":"Elsevier BV","license":[{"start":{"date-parts":[[2012,4,1]],"date-time":"2012-04-01T00:00:00Z","timestamp":1333238400000},"content-version":"tdm","delay-in-days":0,"URL":"https:\/\/www.elsevier.com\/tdm\/userlicense\/1.0\/"}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["European Journal of Medicinal Chemistry"],"published-print":{"date-parts":[[2012,4]]},"DOI":"10.1016\/j.ejmech.2012.01.056","type":"journal-article","created":{"date-parts":[[2012,2,5]],"date-time":"2012-02-05T11:49:40Z","timestamp":1328442580000},"page":"216-229","source":"Crossref","is-referenced-by-count":55,"special_numbering":"C","title":["Identification of HIV-1 reverse transcriptase dual inhibitors by a combined shape-, 2D-fingerprint- and pharmacophore-based virtual screening approach"],"prefix":"10.1016","volume":"50","author":[{"given":"Simona","family":"Distinto","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Francesca","family":"Esposito","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Johannes","family":"Kirchmair","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"M. Cristina","family":"Cardia","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Marco","family":"Gaspari","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Elias","family":"Maccioni","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Stefano","family":"Alcaro","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Patrick","family":"Markt","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Gerhard","family":"Wolber","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Luca","family":"Zinzula","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Enzo","family":"Tramontano","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"78","reference":[{"key":"10.1016\/j.ejmech.2012.01.056_bib1","series-title":"Retroviruses","first-page":"121","article-title":"Reverse transcriptase and the generation of retroviral DNA","author":"Telesnitsky","year":"1997"},{"key":"10.1016\/j.ejmech.2012.01.056_bib2","series-title":"Ribonucleases H","first-page":"195","article-title":"RNase H of retroviral reverse transcriptases","author":"Hughes","year":"1998"},{"key":"10.1016\/j.ejmech.2012.01.056_bib3","doi-asserted-by":"crossref","first-page":"2093","DOI":"10.1073\/pnas.0409823102","article-title":"Mechanism for nucleoside analog-mediated abrogation of HIV-1 replication: balance between RNase H activity and nucleotide excision","volume":"102","author":"Nikolenko","year":"2005","journal-title":"Proc. Natl. Acad. Sci. U. S. A."},{"key":"10.1016\/j.ejmech.2012.01.056_bib4","first-page":"129","article-title":"The reverse transcriptase of HIV-1: role of the domain connection and RNase H in anti-retroviral resistors","volume":"14","author":"Roquebert","year":"2010","journal-title":"Virologie"},{"key":"10.1016\/j.ejmech.2012.01.056_bib5","doi-asserted-by":"crossref","first-page":"171","DOI":"10.1016\/j.virusres.2008.01.003","article-title":"Novel HIV-1 reverse transcriptase inhibitors","volume":"134","author":"Jochmans","year":"2008","journal-title":"Virus Res."},{"key":"10.1016\/j.ejmech.2012.01.056_bib6","doi-asserted-by":"crossref","first-page":"307","DOI":"10.1016\/j.ijantimicag.2008.10.010","article-title":"Anti-HIV drugs: 25 compounds approved within 25 years after the discovery of HIV","volume":"33","author":"De Clercq","year":"2009","journal-title":"Int. J. Antimicrob. Agents"},{"key":"10.1016\/j.ejmech.2012.01.056_bib7","doi-asserted-by":"crossref","first-page":"880","DOI":"10.3390\/v2040880","article-title":"HIV-1 RT inhibitors with a novel mechanism of action: NNRTIs that compete with the nucleotide substrate","volume":"2","author":"Maga","year":"2010","journal-title":"Viruses-Basel"},{"key":"10.1016\/j.ejmech.2012.01.056_bib8","doi-asserted-by":"crossref","first-page":"117","DOI":"10.1016\/j.antiviral.2004.11.002","article-title":"6-[1-(4-Fluorophenyl)methyl-1H-pyrrol-2-y1]-2,4-dioxo-5-hexenoic acid ethyl ester a novel diketo acid derivative which selectively inhibits the HIV-1 viral replication in cell culture and the ribonuclease H activity in\u00a0vitro","volume":"65","author":"Tramontano","year":"2005","journal-title":"Antivir. Res."},{"key":"10.1016\/j.ejmech.2012.01.056_bib9","doi-asserted-by":"crossref","first-page":"119","DOI":"10.1016\/j.antiviral.2009.09.009","article-title":"Novel approaches to inhibiting HIV-1 replication","volume":"85","author":"Adamson","year":"2010","journal-title":"Antivir. Res."},{"key":"10.1016\/j.ejmech.2012.01.056_bib10","doi-asserted-by":"crossref","first-page":"1909","DOI":"10.2174\/138161206776873653","article-title":"Recent progress in the design of small molecule inhibitors of HIV RNase H","volume":"12","author":"Klumpp","year":"2006","journal-title":"Curr. Pharm. Des."},{"key":"10.1016\/j.ejmech.2012.01.056_bib11","doi-asserted-by":"crossref","first-page":"702","DOI":"10.1021\/cb600303y","article-title":"HIV-1 reverse transcriptase structure with RNase H inhibitor dihydroxy benzoyl naphthyl hydrazone bound at a novel site","volume":"1","author":"Himmel","year":"2006","journal-title":"ACS Chem. Biol."},{"key":"10.1016\/j.ejmech.2012.01.056_bib12","doi-asserted-by":"crossref","first-page":"398","DOI":"10.2174\/157340609789117840","article-title":"Inhibition of HIV-1 ribonuclease H activity by novel Frangula-Emodine derivatives","volume":"5","author":"Kharlamova","year":"2009","journal-title":"Med. Chem."},{"key":"10.1016\/j.ejmech.2012.01.056_bib13","doi-asserted-by":"crossref","first-page":"1444","DOI":"10.1111\/j.1742-4658.2011.08057.x","article-title":"Alizarine derivatives as new dual inhibitors of the HIV-1 reverse transcriptase-associated DNA polymerase and RNase H activities effective also on the RNase H activity of non-nucleoside resistant reverse transcriptases","volume":"278","author":"Esposito","year":"2011","journal-title":"FEBS J."},{"key":"10.1016\/j.ejmech.2012.01.056_bib14","doi-asserted-by":"crossref","first-page":"727","DOI":"10.2174\/138955706777435733","article-title":"HIV-1 RNase H: recent progress in an exciting, yet little explored, drug target","volume":"6","author":"Tramontano","year":"2006","journal-title":"Mini Rev. Med. Chem."},{"key":"10.1016\/j.ejmech.2012.01.056_bib15","doi-asserted-by":"crossref","first-page":"2837","DOI":"10.2174\/092986710792065045","article-title":"HIV-1 RT-Associated RNase H function inhibitors: recent advances in drug development","volume":"17","author":"Tramontano","year":"2010","journal-title":"Curr. Med. Chem."},{"key":"10.1016\/j.ejmech.2012.01.056_bib16","doi-asserted-by":"crossref","first-page":"1625","DOI":"10.1016\/j.str.2009.09.016","article-title":"Structure of HIV-1 reverse transcriptase with the inhibitor beta-thujaplicinol bound at the RNase H active site","volume":"17","author":"Himmel","year":"2009","journal-title":"Structure"},{"key":"10.1016\/j.ejmech.2012.01.056_bib17","doi-asserted-by":"crossref","first-page":"693","DOI":"10.1016\/j.jmb.2008.10.071","article-title":"Structure and function of HIV-1 reverse transcriptase: molecular mechanisms of polymerization and inhibition","volume":"385","author":"Sarafianos","year":"2009","journal-title":"J.\u00a0Mol. Biol."},{"key":"10.1016\/j.ejmech.2012.01.056_bib18","doi-asserted-by":"crossref","first-page":"7625","DOI":"10.1128\/JVI.00353-10","article-title":"Structural basis for the inhibition of RNase H activity of HIV-1 reverse transcriptase by RNase H active site-directed inhibitors","volume":"84","author":"Su","year":"2010","journal-title":"J.\u00a0Virol."},{"key":"10.1016\/j.ejmech.2012.01.056_bib19","doi-asserted-by":"crossref","first-page":"5781","DOI":"10.1021\/jm900597q","article-title":"RNase H active site inhibitors of human immunodeficiency virus type 1 reverse transcriptase: design, biochemical activity, and structural information","volume":"52","author":"Kirschberg","year":"2009","journal-title":"J.\u00a0Med. Chem."},{"key":"10.1016\/j.ejmech.2012.01.056_bib20","doi-asserted-by":"crossref","first-page":"635","DOI":"10.1021\/cb8001039","article-title":"Vinylogous ureas as a novel class of inhibitors of reverse transcriptase-associated ribonuclease H activity","volume":"3","author":"Wendeler","year":"2008","journal-title":"ACS Chem. Biol."},{"key":"10.1016\/j.ejmech.2012.01.056_bib21","doi-asserted-by":"crossref","first-page":"1370","DOI":"10.1074\/jbc.M110254200","article-title":"Mutational analysis of tyr-501 of HIV-1 reverse transcriptase","volume":"277","author":"Arion","year":"2002","journal-title":"J.\u00a0Biol. Chem."},{"key":"10.1016\/j.ejmech.2012.01.056_bib22","doi-asserted-by":"crossref","first-page":"2040","DOI":"10.2174\/092986708785132843","article-title":"Enhancing drug discovery through in silico screening: strategies to increase true positives retrieval rates","volume":"15","author":"Kirchmair","year":"2008","journal-title":"Curr. Med. Chem."},{"key":"10.1016\/j.ejmech.2012.01.056_bib23","doi-asserted-by":"crossref","first-page":"8461","DOI":"10.1021\/jm101020z","article-title":"Quo Vadis, virtual screening? A comprehensive survey of prospective applications","volume":"53","author":"Ripphausen","year":"2010","journal-title":"J.\u00a0Med. Chem."},{"key":"10.1016\/j.ejmech.2012.01.056_bib24","series-title":"Computer Applications in Pharmaceutical Research and Development","first-page":"377","article-title":"Success stories of computer-aided design","author":"Kubinyi","year":"2006"},{"key":"10.1016\/j.ejmech.2012.01.056_bib25","doi-asserted-by":"crossref","first-page":"64","DOI":"10.2174\/187152611794407782","article-title":"Development of anti-viral agents using molecular modeling and virtual screening techniques","volume":"11","author":"Kirchmair","year":"2011","journal-title":"Infect. Disord. Drug Targets"},{"key":"10.1016\/j.ejmech.2012.01.056_bib26","doi-asserted-by":"crossref","first-page":"273","DOI":"10.1038\/nrd3139","article-title":"Virtual screening: an endless staircase?","volume":"9","author":"Schneider","year":"2010","journal-title":"Nat. Rev. Drug Discov."},{"key":"10.1016\/j.ejmech.2012.01.056_bib27","doi-asserted-by":"crossref","DOI":"10.1021\/ci900249b","article-title":"Critical comparison of virtual screening methods against the MUV data set","author":"Tiikkainen","year":"2009","journal-title":"J.\u00a0Chem. Inf. Model."},{"key":"10.1016\/j.ejmech.2012.01.056_bib28","doi-asserted-by":"crossref","first-page":"369","DOI":"10.1038\/nrd1086","article-title":"Hit and lead generation: beyond high-throughput screening","volume":"2","author":"Bleicher","year":"2003","journal-title":"Nat. Rev. Drug Discov."},{"key":"10.1016\/j.ejmech.2012.01.056_bib29","doi-asserted-by":"crossref","first-page":"148","DOI":"10.1002\/cmdc.200900314","article-title":"Comparison of structure- and ligand-based virtual screening protocols considering hit list complementarity and enrichment factors","volume":"5","author":"Kr\u00fcger","year":"2009","journal-title":"ChemMedChem."},{"key":"10.1016\/j.ejmech.2012.01.056_bib30","doi-asserted-by":"crossref","first-page":"701","DOI":"10.1021\/ci900356m","article-title":"Comparison of three preprocessing filters efficiency in virtual screening: identification of new putative LXR\u03b2 eregulators as a test case","volume":"50","author":"Ghemtio","year":"2010","journal-title":"J.\u00a0Chem. Inf. Model."},{"key":"10.1016\/j.ejmech.2012.01.056_bib31","doi-asserted-by":"crossref","first-page":"1566","DOI":"10.1002\/cmdc.200800129","article-title":"Integrating structure- and ligand-based virtual screening: comparison of individual, parallel, and fused molecular docking and similarity search calculations on multiple targets","volume":"3","author":"Tan","year":"2008","journal-title":"ChemMedChem."},{"key":"10.1016\/j.ejmech.2012.01.056_bib32","series-title":"ROCS","author":"OpenEye","year":"2009"},{"key":"10.1016\/j.ejmech.2012.01.056_bib33","doi-asserted-by":"crossref","first-page":"3862","DOI":"10.1021\/jm900818s","article-title":"Molecular shape and medicinal chemistry: a perspective","volume":"53","author":"Nicholls","year":"2010","journal-title":"J.\u00a0Med. Chem."},{"key":"10.1016\/j.ejmech.2012.01.056_bib34","unstructured":"NCIDatabase, in: http:\/\/cactus.nci.nih.gov\/ncidb2\/download.html."},{"key":"10.1016\/j.ejmech.2012.01.056_bib35","doi-asserted-by":"crossref","first-page":"177","DOI":"10.1021\/ci049714+","article-title":"ZINC\u00a0\u2212 A free database of commercially available compounds for virtual screening","volume":"45","author":"Irwin","year":"2004","journal-title":"J.\u00a0Chem. Inf. Model."},{"key":"10.1016\/j.ejmech.2012.01.056_bib36","doi-asserted-by":"crossref","first-page":"3713","DOI":"10.2174\/1381612043382648","article-title":"Closely related antiretroviral agents as inhibitors of two HIV-1 enzymes, ribonuclease H and integrase: \u201ckilling two birds with one stone\u201d","volume":"10","author":"Andreola","year":"2004","journal-title":"Curr. Pharm. Des."},{"key":"10.1016\/j.ejmech.2012.01.056_bib37","doi-asserted-by":"crossref","first-page":"7717","DOI":"10.1021\/jm8007085","article-title":"Design, synthesis, and biological evaluation of a series of 2-Hydroxyisoquinoline-1,3(2H,4H)-diones as dual inhibitors of human immunodeficiency virus type 1 integrase and the reverse transcriptase RNase H domain","volume":"51","author":"Billamboz","year":"2008","journal-title":"J.\u00a0Med. Chem."},{"key":"10.1016\/j.ejmech.2012.01.056_bib38","article-title":"Pipeline pilot 6.1.5","author":"Accelrys","year":"2007"},{"key":"10.1016\/j.ejmech.2012.01.056_bib39","series-title":"OMEGA","author":"Openeye","year":"2008"},{"key":"10.1016\/j.ejmech.2012.01.056_bib40","doi-asserted-by":"crossref","first-page":"572","DOI":"10.1021\/ci100031x","article-title":"Conformer generation with OMEGA: algorithm and validation using high quality structures from the protein databank and Cambridge structural database","volume":"50","author":"Hawkins","year":"2010","journal-title":"J.\u00a0Chem. Inf. Model."},{"key":"10.1016\/j.ejmech.2012.01.056_bib41","doi-asserted-by":"crossref","DOI":"10.1021\/jm100492z","article-title":"Scaffold hopping using two-dimensional fingerprints: true potential, black magic, or a hopeless endeavor? Guidelines for virtual screening","author":"Vogt","year":"2010","journal-title":"J.\u00a0Med. Chem."},{"key":"10.1016\/j.ejmech.2012.01.056_bib42","doi-asserted-by":"crossref","first-page":"1046","DOI":"10.1016\/j.drudis.2006.10.005","article-title":"Similarity-based virtual screening using 2D fingerprints","volume":"11","author":"Willett","year":"2006","journal-title":"Drug Discov. Today"},{"key":"10.1016\/j.ejmech.2012.01.056_bib43","doi-asserted-by":"crossref","first-page":"742","DOI":"10.1021\/ci100050t","article-title":"Extended-connectivity fingerprints","volume":"50","author":"Rogers","year":"2010","journal-title":"J.\u00a0Chem. Inf. Model."},{"key":"10.1016\/j.ejmech.2012.01.056_bib44","series-title":"LigandScout 3.0","author":"InteLigand","year":"2009"},{"key":"10.1016\/j.ejmech.2012.01.056_bib45","series-title":"Catalyst 4.11","author":"Accelrys","year":"2005"},{"key":"10.1016\/j.ejmech.2012.01.056_bib46","doi-asserted-by":"crossref","first-page":"926","DOI":"10.1063\/1.445869","article-title":"Comparison of simple potential functions for simulating liquid water","volume":"79","author":"Jorgensen","year":"1983","journal-title":"J.\u00a0Chem. Phys."},{"key":"10.1016\/j.ejmech.2012.01.056_bib47","doi-asserted-by":"crossref","first-page":"1155","DOI":"10.1016\/S0960-894X(00)00172-4","article-title":"Prediction of drug solubility from Monte Carlo simulations","volume":"10","author":"Jorgensen","year":"2000","journal-title":"Bioorg. Med. Chem. Lett."},{"key":"10.1016\/j.ejmech.2012.01.056_bib48","doi-asserted-by":"crossref","first-page":"2878","DOI":"10.1021\/ja993663t","article-title":"Prediction of properties from simulations: free energies of solvation in hexadecane, octanol, and water","volume":"122","author":"Duffy","year":"2000","journal-title":"J.\u00a0Am. Chem. Soc."},{"key":"10.1016\/j.ejmech.2012.01.056_bib49","doi-asserted-by":"crossref","first-page":"1371","DOI":"10.1016\/0006-2952(92)90515-K","article-title":"HIV-1 reverse-transcriptase inhibition by a dipyridodiazepinone derivative: BI-RG-587","volume":"43","author":"Tramontano","year":"1992","journal-title":"Biochem. Pharmacol."},{"key":"10.1016\/j.ejmech.2012.01.056_bib50","series-title":"Methods in Enzymology","doi-asserted-by":"crossref","first-page":"500","DOI":"10.1016\/S0076-6879(82)87028-6","article-title":"The Yonetani\u2013Theorell graphical method for examining overlapping subsites of enzyme active centers","author":"Yonetani","year":"1982"},{"key":"10.1016\/j.ejmech.2012.01.056_bib51","series-title":"Maestro 9.1","year":"2010"},{"key":"10.1016\/j.ejmech.2012.01.056_bib52","doi-asserted-by":"crossref","first-page":"440","DOI":"10.1002\/jcc.540110405","article-title":"Macromodel\u2014an integrated software system for modeling organic and bioorganic molecules using molecular mechanics","volume":"11","author":"Mohamadi","year":"1990","journal-title":"J.\u00a0Computational Chem."},{"key":"10.1016\/j.ejmech.2012.01.056_bib53","doi-asserted-by":"crossref","first-page":"6127","DOI":"10.1021\/ja00172a038","article-title":"Semianalytical treatment of solvation for molecular mechanics and dynamics","volume":"112","author":"Still","year":"1990","journal-title":"J.\u00a0Am. Chem. Soc."},{"key":"10.1016\/j.ejmech.2012.01.056_bib54","unstructured":"Schr\u00f6dinger Suite, in, Schr\u00f6dinger, LLC, New York, NY, USA."},{"key":"10.1016\/j.ejmech.2012.01.056_bib55","doi-asserted-by":"crossref","first-page":"915","DOI":"10.1002\/jcc.20222","article-title":"Importance of accurate charges in molecular docking: quantum mechanical\/molecular mechanical (QM\/MM) approach","volume":"26","author":"Cho","year":"2005","journal-title":"J.\u00a0Computational Chem."},{"key":"10.1016\/j.ejmech.2012.01.056_bib56","doi-asserted-by":"crossref","first-page":"1739","DOI":"10.1021\/jm0306430","article-title":"Glide:\u2009 a New approach for Rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy","volume":"47","author":"Friesner","year":"2004","journal-title":"J.\u00a0Med. Chem."},{"key":"10.1016\/j.ejmech.2012.01.056_bib57","doi-asserted-by":"crossref","first-page":"1750","DOI":"10.1021\/jm030644s","article-title":"Glide:\u2009 A new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening","volume":"47","author":"Halgren","year":"2004","journal-title":"J.\u00a0Med. Chem."},{"key":"10.1016\/j.ejmech.2012.01.056_bib58","doi-asserted-by":"crossref","first-page":"1442","DOI":"10.1002\/1096-987X(200012)21:16<1442::AID-JCC3>3.0.CO;2-O","article-title":"A\u00a0mixed quantum mechanics\/molecular mechanics (QM\/MM) method for large-scale modeling of chemistry in protein environments","volume":"21","author":"Murphy","year":"2000","journal-title":"J.\u00a0Computational Chem."},{"key":"10.1016\/j.ejmech.2012.01.056_bib59","doi-asserted-by":"crossref","first-page":"1173","DOI":"10.1007\/s00894-007-0233-4","article-title":"Optimization of parameters for semiempirical methods V: modification of NDDO approximations and application to 70 elements","volume":"13","author":"Stewart","year":"2007","journal-title":"J.\u00a0Mol. Model."},{"key":"10.1016\/j.ejmech.2012.01.056_bib60","doi-asserted-by":"crossref","first-page":"7743","DOI":"10.1016\/0040-4039(93)88034-G","article-title":"AMBER torsional parameters for the peptide backbone","volume":"33","author":"McDonald","year":"1992","journal-title":"Tetrahedron Lett."},{"key":"10.1016\/j.ejmech.2012.01.056_bib61","doi-asserted-by":"crossref","first-page":"515","DOI":"10.1002\/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO;2-5","article-title":"A\u00a0\"quasi-flexible\" automatic docking processing for studying stereoselective recognition mechanisms. Part I. Protocol validation","volume":"21","author":"Alcaro","year":"2000","journal-title":"J.\u00a0Computational Chem."},{"key":"10.1016\/j.ejmech.2012.01.056_bib62","doi-asserted-by":"crossref","first-page":"1639","DOI":"10.1002\/(SICI)1096-987X(19981115)19:14<1639::AID-JCC10>3.0.CO;2-B","article-title":"Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function","volume":"19","author":"Morris","year":"1998","journal-title":"J.\u00a0Computational Chem."},{"key":"10.1016\/j.ejmech.2012.01.056_bib63","doi-asserted-by":"crossref","first-page":"160","DOI":"10.1021\/ci049885e","article-title":"LigandScout: 3-D pharmacophores derived from protein-bound ligands and their use as virtual screening filters","volume":"45","author":"Wolber","year":"2005","journal-title":"J.\u00a0Chem. Inf. Model."},{"key":"10.1016\/j.ejmech.2012.01.056_bib64","doi-asserted-by":"crossref","first-page":"1449","DOI":"10.1093\/bioinformatics\/btl115","article-title":"GBPM: GRID-based pharmacophore model: concept and application studies to protein\u2013protein recognition","volume":"22","author":"Ortuso","year":"2006","journal-title":"Bioinformatics"},{"key":"10.1016\/j.ejmech.2012.01.056_bib65","unstructured":"GRID, in, Molecular Discovery Ltd., Pinner, Middlesex, UK."},{"key":"10.1016\/j.ejmech.2012.01.056_bib66","doi-asserted-by":"crossref","first-page":"849","DOI":"10.1021\/jm00145a002","article-title":"A\u00a0computational-procedure for determining energetically favorable binding-sites on biologically important macromolecules","volume":"28","author":"Goodford","year":"1985","journal-title":"J.\u00a0Med. Chem."},{"key":"10.1016\/j.ejmech.2012.01.056_bib67","doi-asserted-by":"crossref","first-page":"882","DOI":"10.1038\/nrd941","article-title":"Integration of virtual and high-throughput screening","volume":"1","author":"Bajorath","year":"2002","journal-title":"Nat. Rev. Drug Discov."},{"key":"10.1016\/j.ejmech.2012.01.056_bib68","doi-asserted-by":"crossref","first-page":"1380","DOI":"10.1021\/jm801071m","article-title":"Derivatives of 5-Nitro-furan-2-carboxylic acid carbamoylmethyl ester inhibit RNase H activity associated with HIV-1 reverse transcriptase","volume":"52","author":"Fuji","year":"2009","journal-title":"J.\u00a0Med. Chem."},{"key":"10.1016\/j.ejmech.2012.01.056_bib69","doi-asserted-by":"crossref","first-page":"1504","DOI":"10.1021\/ci700052x","article-title":"Comparison of topological, shape, and docking methods in virtual screening","volume":"47","author":"McGaughey","year":"2007","journal-title":"J.\u00a0Chem. Inf. Model."},{"key":"10.1016\/j.ejmech.2012.01.056_bib70","doi-asserted-by":"crossref","first-page":"1806","DOI":"10.1021\/ci100250z","article-title":"Toward the discovery of functional transthyretin amyloid inhibitors: application of virtual screening methods","volume":"50","author":"Simoes","year":"2010","journal-title":"J.\u00a0Chem. Inf. Model."},{"key":"10.1016\/j.ejmech.2012.01.056_bib71","doi-asserted-by":"crossref","first-page":"74","DOI":"10.1021\/jm0603365","article-title":"Comparison of shape-matching and docking as virtual screening tools","volume":"50","author":"Hawkins","year":"2007","journal-title":"J.\u00a0Med. Chem."},{"key":"10.1016\/j.ejmech.2012.01.056_bib72","doi-asserted-by":"crossref","first-page":"138","DOI":"10.1016\/j.tips.2008.12.001","article-title":"The importance of discerning shape in molecular pharmacology","volume":"30","author":"Kortagere","year":"2009","journal-title":"Trends Pharmacol. Sci."},{"key":"10.1016\/j.ejmech.2012.01.056_bib73","doi-asserted-by":"crossref","first-page":"678","DOI":"10.1021\/ci8004226","article-title":"How to optimize shape-based virtual screening: choosing the right query and including chemical information","volume":"49","author":"Kirchmair","year":"2009","journal-title":"J.\u00a0Chem. Inf. Model."},{"key":"10.1016\/j.ejmech.2012.01.056_bib74","doi-asserted-by":"crossref","first-page":"719","DOI":"10.1021\/ci700130j","article-title":"A\u00a0comparison of field-based similarity searching methods: catShape, FBSS, and ROCS","volume":"48","author":"Moffat","year":"2008","journal-title":"J.\u00a0Chem. Inf. Model."},{"key":"10.1016\/j.ejmech.2012.01.056_bib75","doi-asserted-by":"crossref","first-page":"e221","DOI":"10.1016\/j.ddtec.2010.11.004","article-title":"Strategies for 3D pharmacophore-based virtual screening","volume":"7","author":"Seidel","year":"2010","journal-title":"Drug Discov. Today Technologies"},{"key":"10.1016\/j.ejmech.2012.01.056_bib76","doi-asserted-by":"crossref","first-page":"773","DOI":"10.1007\/s10822-006-9078-7","article-title":"Efficient overlay of small organic molecules using 3D pharmacophores","volume":"20","author":"Wolber","year":"2006","journal-title":"J.\u00a0Comput. Aided Mol. Des."},{"key":"10.1016\/j.ejmech.2012.01.056_bib77","doi-asserted-by":"crossref","first-page":"539","DOI":"10.1021\/jm900817u","article-title":"Three-dimensional pharmacophore methods in drug discovery","volume":"53","author":"Leach","year":"2009","journal-title":"J.\u00a0Med. Chem."},{"key":"10.1016\/j.ejmech.2012.01.056_bib78","doi-asserted-by":"crossref","first-page":"1986","DOI":"10.1021\/ci200194w","article-title":"Identification of alternative binding sites for inhibitors of HIV-1 ribonuclease H through comparative analysis of virtual enrichment studies","volume":"51","author":"Felts","year":"2011","journal-title":"J.\u00a0Chem. Inf. Model."},{"key":"10.1016\/j.ejmech.2012.01.056_bib79","doi-asserted-by":"crossref","first-page":"398","DOI":"10.1124\/mol.62.2.398","article-title":"Destabilization of the HIV-1 reverse transcriptase dimer upon interaction with N-Acyl hydrazone inhibitors","volume":"62","author":"Sluis-Cremer","year":"2002","journal-title":"Mol. Pharmacol."}],"container-title":["European Journal of Medicinal Chemistry"],"original-title":[],"language":"en","link":[{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0223523412000724?httpAccept=text\/xml","content-type":"text\/xml","content-version":"vor","intended-application":"text-mining"},{"URL":"https:\/\/api.elsevier.com\/content\/article\/PII:S0223523412000724?httpAccept=text\/plain","content-type":"text\/plain","content-version":"vor","intended-application":"text-mining"}],"deposited":{"date-parts":[[2018,11,26]],"date-time":"2018-11-26T15:22:22Z","timestamp":1543245742000},"score":1,"resource":{"primary":{"URL":"https:\/\/linkinghub.elsevier.com\/retrieve\/pii\/S0223523412000724"}},"subtitle":[],"short-title":[],"issued":{"date-parts":[[2012,4]]},"references-count":79,"alternative-id":["S0223523412000724"],"URL":"https:\/\/doi.org\/10.1016\/j.ejmech.2012.01.056","relation":{},"ISSN":["0223-5234"],"issn-type":[{"value":"0223-5234","type":"print"}],"subject":[],"published":{"date-parts":[[2012,4]]}}}