{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,5,12]],"date-time":"2026-05-12T15:24:07Z","timestamp":1778599447448,"version":"3.51.4"},"reference-count":45,"publisher":"Public Library of Science (PLoS)","issue":"3","license":[{"start":{"date-parts":[[2010,3,5]],"date-time":"2010-03-05T00:00:00Z","timestamp":1267747200000},"content-version":"unspecified","delay-in-days":0,"URL":"http:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"content-domain":{"domain":["www.ploscompbiol.org"],"crossmark-restriction":false},"short-container-title":["PLoS Comput Biol"],"DOI":"10.1371\/journal.pcbi.1000695","type":"journal-article","created":{"date-parts":[[2010,3,4]],"date-time":"2010-03-04T17:28:07Z","timestamp":1267723687000},"page":"e1000695","update-policy":"https:\/\/doi.org\/10.1371\/journal.pcbi.corrections_policy","source":"Crossref","is-referenced-by-count":108,"title":["Designing Focused Chemical Libraries Enriched in Protein-Protein Interaction Inhibitors using Machine-Learning Methods"],"prefix":"10.1371","volume":"6","author":[{"given":"Christelle","family":"Reyn\u00e8s","sequence":"first","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"H\u00e9l\u00e8ne","family":"Host","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Anne-Claude","family":"Camproux","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Guillaume","family":"Laconde","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Florence","family":"Leroux","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Anne","family":"Mazars","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Benoit","family":"Deprez","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Robin","family":"Fahraeus","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Bruno O.","family":"Villoutreix","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Olivier","family":"Sperandio","sequence":"additional","affiliation":[],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"340","published-online":{"date-parts":[[2010,3,5]]},"reference":[{"key":"ref1","doi-asserted-by":"crossref","first-page":"6959","DOI":"10.1073\/pnas.0708078105","article-title":"Estimating the size of the human interactome.","volume":"105","author":"M Stumpf","year":"2008","journal-title":"Proc Natl Acad Sci U S A"},{"key":"ref2","first-page":"666","article-title":"Small-molecule inhibitors of protein-protein interactions.","volume":"11","author":"T Berg","year":"2008","journal-title":"Curr Opin Drug Discov Devel"},{"key":"ref3","doi-asserted-by":"crossref","first-page":"240","DOI":"10.2174\/138920308784533989","article-title":"Drug-like inhibitors of protein-protein interactions: a structural examination of effective protein mimicry.","volume":"9","author":"DC Fry","year":"2008","journal-title":"Curr Protein Pept Sci"},{"key":"ref4","doi-asserted-by":"crossref","first-page":"103","DOI":"10.2174\/138920108783955218","article-title":"In silico-in vitro screening of protein-protein interactions: towards the next generation of therapeutics.","volume":"9","author":"BO Villoutreix","year":"2008","journal-title":"Curr Pharm Biotechnol"},{"key":"ref5","doi-asserted-by":"crossref","first-page":"1001","DOI":"10.1038\/nature06526","article-title":"Reaching for high-hanging fruit in drug discovery at protein-protein interfaces.","volume":"450","author":"JA Wells","year":"2007","journal-title":"Nature"},{"key":"ref6","doi-asserted-by":"crossref","first-page":"112","DOI":"10.1038\/nchembio0306-112","article-title":"Between a rock and a hard place?","volume":"2","author":"A Whitty","year":"2006","journal-title":"Nat Chem Biol"},{"key":"ref7","doi-asserted-by":"crossref","first-page":"155","DOI":"10.1016\/j.drudis.2008.10.009","article-title":"Predicting druggable binding sites at the protein-protein interface.","volume":"14","author":"JC Fuller","year":"2009","journal-title":"Drug Discov Today"},{"key":"ref8","doi-asserted-by":"crossref","first-page":"284","DOI":"10.1016\/j.cbpa.2009.05.125","article-title":"The road less traveled: modulating signal transduction enzymes by inhibiting their protein-protein interactions.","volume":"13","author":"MR Arkin","year":"2009","journal-title":"Curr Opin Chem Biol"},{"key":"ref9","doi-asserted-by":"crossref","first-page":"862","DOI":"10.1038\/nature03197","article-title":"Virtual screening of chemical libraries.","volume":"432","author":"BK Shoichet","year":"2004","journal-title":"Nature"},{"key":"ref10","doi-asserted-by":"crossref","first-page":"400","DOI":"10.1002\/cmdc.200600004","article-title":"Drugs targeting protein-protein interactions.","volume":"1","author":"P Chene","year":"2006","journal-title":"ChemMedChem"},{"key":"ref11","doi-asserted-by":"crossref","first-page":"3457","DOI":"10.1021\/jm070095g","article-title":"Transient pockets on protein surfaces involved in protein-protein interaction.","volume":"50","author":"S Eyrisch","year":"2007","journal-title":"J Med Chem"},{"key":"ref12","doi-asserted-by":"crossref","first-page":"841","DOI":"10.1517\/17460441.3.8.841","article-title":"What has virtual screening ever done for drug discovery?","volume":"3","author":"DE Clark","year":"2008","journal-title":"Expert Opinion on Drug Discovery"},{"key":"ref13","doi-asserted-by":"crossref","first-page":"343","DOI":"10.1016\/j.cbpa.2006.06.022","article-title":"Streamlining lead discovery by aligning in silico and high-throughput screening.","volume":"10","author":"JW Davies","year":"2006","journal-title":"Curr Opin Chem Biol"},{"key":"ref14","doi-asserted-by":"crossref","first-page":"67","DOI":"10.2174\/138920108783955191","article-title":"Characterization and prediction of protein interfaces to infer protein-protein interaction networks.","volume":"9","author":"O Keskin","year":"2008","journal-title":"Curr Pharm Biotechnol"},{"key":"ref15","doi-asserted-by":"crossref","first-page":"935","DOI":"10.1038\/nrd1549","article-title":"Docking and scoring in virtual screening for drug discovery: methods and applications.","volume":"3","author":"DB Kitchen","year":"2004","journal-title":"Nat Rev Drug Discov"},{"key":"ref16","doi-asserted-by":"crossref","first-page":"1","DOI":"10.1017\/S1462399407000385","article-title":"Novel therapeutic strategies for the treatment of protein-misfolding diseases.","volume":"9","author":"JC Rochet","year":"2007","journal-title":"Expert Rev Mol Med"},{"key":"ref17","doi-asserted-by":"crossref","first-page":"846","DOI":"10.1038\/nature03196","article-title":"Exploring biology with small organic molecules.","volume":"432","author":"BR Stockwell","year":"2004","journal-title":"Nature"},{"key":"ref18","doi-asserted-by":"crossref","first-page":"15422","DOI":"10.1073\/pnas.0607058103","article-title":"Hot-spot mimicry of a cytokine receptor by a small molecule.","volume":"103","author":"CD Thanos","year":"2006","journal-title":"Proc Natl Acad Sci U S A"},{"key":"ref19","doi-asserted-by":"crossref","first-page":"261","DOI":"10.1016\/S1359-6446(05)03717-7","article-title":"Structure-based development of target-specific compound libraries.","volume":"11","author":"AJ Orry","year":"2006","journal-title":"Drug Discov Today"},{"key":"ref20","doi-asserted-by":"crossref","first-page":"317","DOI":"10.1016\/j.cbpa.2005.03.001","article-title":"Protein-protein interactions and cancer: small molecules going in for the kill.","volume":"9","author":"M Arkin","year":"2005","journal-title":"Curr Opin Chem Biol"},{"key":"ref21","doi-asserted-by":"crossref","first-page":"1225","DOI":"10.1021\/cr040409x","article-title":"Principles of protein-protein interactions: what are the preferred ways for proteins to interact?","volume":"108","author":"O Keskin","year":"2008","journal-title":"Chem Rev"},{"key":"ref22","doi-asserted-by":"crossref","first-page":"442","DOI":"10.1016\/j.cbpa.2004.06.006","article-title":"Emerging classes of protein-protein interaction inhibitors and new tools for their development.","volume":"8","author":"L Pagliaro","year":"2004","journal-title":"Curr Opin Chem Biol"},{"key":"ref23","doi-asserted-by":"crossref","first-page":"4130","DOI":"10.1002\/anie.200461786","article-title":"Strategies for targeting protein-protein interactions with synthetic agents.","volume":"44","author":"H Yin","year":"2005","journal-title":"Angew Chem Int Ed Engl"},{"key":"ref24","doi-asserted-by":"crossref","first-page":"535","DOI":"10.1002\/bip.20608","article-title":"Protein-protein interactions as targets for small molecule drug discovery.","volume":"84","author":"DC Fry","year":"2006","journal-title":"Biopolymers"},{"key":"ref25","doi-asserted-by":"crossref","first-page":"1011","DOI":"10.1038\/nbt0908-1011","article-title":"What are decision trees?","volume":"26","author":"C Kingsford","year":"2008","journal-title":"Nat Biotechnol"},{"key":"ref26","doi-asserted-by":"crossref","first-page":"4665","DOI":"10.1021\/jm070533j","article-title":"Prediction of protein-protein interaction inhibitors by chemoinformatics and machine learning methods.","volume":"50","author":"A Neugebauer","year":"2007","journal-title":"J Med Chem"},{"key":"ref27","doi-asserted-by":"crossref","first-page":"677","DOI":"10.2174\/138620708785739899","article-title":"Machine learning for in silico virtual screening and chemical genomics: new strategies.","volume":"11","author":"JP Vert","year":"2008","journal-title":"Comb Chem High Throughput Screen"},{"key":"ref28","doi-asserted-by":"crossref","DOI":"10.1002\/9783527613106","article-title":"Handbook of molecular descriptors.","author":"R Todeschini","year":"2000"},{"key":"ref29","doi-asserted-by":"crossref","first-page":"D668","DOI":"10.1093\/nar\/gkj067","article-title":"DrugBank: a comprehensive resource for in silico drug discovery and exploration.","volume":"34","author":"DS Wishart","year":"2006","journal-title":"Nucleic Acids Res"},{"key":"ref30","doi-asserted-by":"crossref","first-page":"510","DOI":"10.1016\/j.steroids.2006.02.001","article-title":"In silico studies using Radial Distribution Function approach for predicting affinity of 1 alpha,25-dihydroxyvitamin D(3) analogues for Vitamin D receptor.","volume":"71","author":"MP Gonzalez","year":"2006","journal-title":"Steroids"},{"key":"ref31","doi-asserted-by":"crossref","first-page":"3269","DOI":"10.1016\/j.bmc.2005.02.038","article-title":"Quantitative structure-activity relationship to predict differential inhibition of aldose reductase by flavonoid compounds.","volume":"13","author":"M Fernandez","year":"2005","journal-title":"Bioorganic and medicinal chemistry"},{"key":"ref32","doi-asserted-by":"crossref","first-page":"145","DOI":"10.1016\/S0003-2670(00)00876-X","article-title":"Prediction of three-dimensional molecular structures using information from infrared spectra.","volume":"420","author":"M Hemmer","year":"2000","journal-title":"Analytica Chimica Acta"},{"key":"ref33","doi-asserted-by":"crossref","first-page":"151","DOI":"10.1016\/S0924-2031(99)00014-4","article-title":"Deriving the 3D structure of organic molecules from their infrared spectra.","volume":"19","author":"M Hemmer","year":"1999","journal-title":"Vibrational spectroscopy"},{"key":"ref34","doi-asserted-by":"crossref","first-page":"281","DOI":"10.1016\/j.cbpa.2008.04.603","article-title":"Small molecular weight protein-protein interaction antagonists: an insurmountable challenge?","volume":"12","author":"A Domling","year":"2008","journal-title":"Curr Opin Chem Biol"},{"key":"ref35","doi-asserted-by":"crossref","first-page":"5","DOI":"10.1186\/1752-153X-2-5","article-title":"Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit.","volume":"2","author":"NM O'Boyle","year":"2008","journal-title":"Chem Cent J"},{"key":"ref36","doi-asserted-by":"crossref","first-page":"396","DOI":"10.1186\/1471-2105-9-396","article-title":"FAF-Drugs2: free ADME\/tox filtering tool to assist drug discovery and chemical biology projects.","volume":"9","author":"D Lagorce","year":"2008","journal-title":"BMC Bioinformatics"},{"key":"ref37","doi-asserted-by":"crossref","first-page":"1098","DOI":"10.1038\/ncb1770","article-title":"P53 mRNA controls p53 activity by managing Mdm2 functions.","volume":"10","author":"MM Candeias","year":"2008","journal-title":"Nat Cell Biol"},{"key":"ref38","doi-asserted-by":"crossref","first-page":"31","DOI":"10.4161\/cc.8.1.7326","article-title":"The p53 mRNA-Mdm2 interaction.","volume":"8","author":"N Naski","year":"2009","journal-title":"Cell Cycle"},{"key":"ref39","doi-asserted-by":"crossref","first-page":"1865","DOI":"10.1517\/13543780802493366","article-title":"Small-molecule inhibitors of the p53-HDM2 interaction for the treatment of cancer.","volume":"17","author":"S Patel","year":"2008","journal-title":"Expert Opin Investig Drugs"},{"key":"ref40","doi-asserted-by":"crossref","first-page":"844","DOI":"10.1126\/science.1092472","article-title":"In vivo activation of the p53 pathway by small-molecule antagonists of MDM2.","volume":"303","author":"LT Vassilev","year":"2004","journal-title":"Science"},{"key":"ref41","doi-asserted-by":"crossref","first-page":"1857","DOI":"10.1016\/j.bmcl.2005.02.018","article-title":"Structure-based design, synthesis, and biological evaluation of novel 1,4-diazepines as HDM2 antagonists.","volume":"15","author":"P Raboisson","year":"2005","journal-title":"Bioorg Med Chem Lett"},{"key":"ref42","doi-asserted-by":"crossref","first-page":"10130","DOI":"10.1021\/ja051147z","article-title":"Structure-based design of potent non-peptide MDM2 inhibitors.","volume":"127","author":"K Ding","year":"2005","journal-title":"J Am Chem Soc"},{"key":"ref43","doi-asserted-by":"crossref","first-page":"3432","DOI":"10.1021\/jm051122a","article-title":"Structure-based design of spiro-oxindoles as potent, specific small-molecule inhibitors of the MDM2-p53 interaction.","volume":"49","author":"K Ding","year":"2006","journal-title":"J Med Chem"},{"key":"ref44","doi-asserted-by":"crossref","first-page":"451","DOI":"10.1038\/nrd1384","article-title":"Prospects for productivity.","volume":"3","author":"B Booth","year":"2004","journal-title":"Nat Rev Drug Discov"},{"key":"ref45","doi-asserted-by":"crossref","first-page":"757","DOI":"10.2174\/1386207043328265","article-title":"Ligand.Info small-molecule Meta-Database.","volume":"7","author":"M von Grotthuss","year":"2004","journal-title":"Comb Chem High Throughput Screen"}],"container-title":["PLoS Computational Biology"],"original-title":[],"language":"en","link":[{"URL":"http:\/\/dx.plos.org\/10.1371\/journal.pcbi.1000695","content-type":"unspecified","content-version":"vor","intended-application":"similarity-checking"}],"deposited":{"date-parts":[[2018,10,19]],"date-time":"2018-10-19T14:48:14Z","timestamp":1539960494000},"score":1,"resource":{"primary":{"URL":"https:\/\/dx.plos.org\/10.1371\/journal.pcbi.1000695"}},"subtitle":[],"editor":[{"given":"Philip E.","family":"Bourne","sequence":"first","affiliation":[],"role":[{"role":"editor","vocabulary":"crossref"}]}],"short-title":[],"issued":{"date-parts":[[2010,3,5]]},"references-count":45,"journal-issue":{"issue":"3","published-online":{"date-parts":[[2010,3,5]]}},"URL":"https:\/\/doi.org\/10.1371\/journal.pcbi.1000695","relation":{},"ISSN":["1553-7358"],"issn-type":[{"value":"1553-7358","type":"electronic"}],"subject":[],"published":{"date-parts":[[2010,3,5]]}}}