Prediction of selective estrogen receptor beta agonist using open data and machine learning approach

References

• JiaMDahlman-WrightKGustafssonJAEstrogen receptor alpha and beta in health and diseaseBest Pract Res Clin Endocrinol Metab201529455756826303083
   PubMed Web of Science ®Google Scholar
• KatzenellenbogenBSChoiIDelage-MourrouxRMolecular mechanisms of estrogen action: selective ligands and receptor pharmacologyJ Steroid Biochem Mol Biol200074527928511162936
   PubMed Web of Science ®Google Scholar
• EversNMvan den BergJHWangSCell proliferation and modulation of interaction of estrogen receptors with coregulators induced by ERα and ERβ agonistsJ Steroid Biochem Mol Biol201414337638524923734
   PubMed Web of Science ®Google Scholar
• PaterniIGranchiCKatzenellenbogenJAMinutoloFEstrogen receptors alpha (ERα) and beta (ERβ): subtype-selective ligands and clinical potentialSteroids201490132924971815
   PubMed Web of Science ®Google Scholar
• NilssonSKoehlerKFGustafssonJADevelopment of subtype-selective oestrogen receptor-based therapeuticsNat Rev Drug Discov2011101077879221921919
   PubMed Web of Science ®Google Scholar
• DrummondAEFullerPJThe importance of ERbeta signalling in the ovaryJ Endocrinol20102051152320019181
   PubMed Web of Science ®Google Scholar
• TaylorAHAl-AzzawiFImmunolocalisation of oestrogen receptor beta in human tissuesJ Mol Endocrinol200024114515510657006
   PubMed Web of Science ®Google Scholar
• HeldringNPikeAAnderssonSEstrogen receptors: how do they signal and what are their targetsPhysiol Rev200787390593117615392
   PubMed Web of Science ®Google Scholar
• JordanVCGapsturSMorrowMSelective estrogen receptor modulation and reduction in risk of breast cancer, osteoporosis, and coronary heart diseaseJ Natl Cancer Inst200193191449145711584060
   PubMedGoogle Scholar
• RiggsBLHartmannLCSelective estrogen-receptor modulators – mechanisms of action and application to clinical practiceN Engl J Med2003348761862912584371
   PubMed Web of Science ®Google Scholar
• DhingraKSelective estrogen receptor modulation: the search for an ideal hormonal therapy for breast cancerCancer Invest200119664965911486708
   PubMed Web of Science ®Google Scholar
• MaximovPYLeeTMJordanVCThe discovery and development of selective estrogen receptor modulators (SERMs) for clinical practiceCurr Clin Pharmacol20138213515523062036
   PubMedGoogle Scholar
• MinutoloFMacchiaMKatzenellenbogenBSKatzenellenbogenJAEstrogen receptor beta ligands: recent advances and biomedical applicationsMed Res Rev201131336444219967775
   PubMed Web of Science ®Google Scholar
• HinscheOGirgertREmonsGGrundkerCEstrogen receptor β selective agonists reduce invasiveness of triple-negative breast cancer cellsInt J Oncol201546287888425420519
   PubMed Web of Science ®Google Scholar
• MarzioniMTorriceASaccomannoSAn oestrogen receptor β-selective agonist exerts anti-neoplastic effects in experimental intrahepatic cholangiocarcinomaDig Liver Dis201244213414221782536
   PubMedGoogle Scholar
• RobertsLRArmorDBarkerCSulfonamides as selective oestrogen receptor β agonistsBioorg Med Chem Lett201121195680568321885279
   PubMed Web of Science ®Google Scholar
• PaterniIBertiniSGranchiCHighly selective salicylketoxime-based estrogen receptor β agonists display antiproliferative activities in a glioma modelJ Med Chem20155831184119425559213
   PubMed Web of Science ®Google Scholar
• ZangQRotroffDMJudsonRSBinary classification of a large collection of environmental chemicals from estrogen receptor assays by quantitative structure-activity relationship and machine learning methodsJ Chem Inf Model201353123244326124279462
   PubMed Web of Science ®Google Scholar
• NgHWDoughtySWLuoHDevelopment and Validation of Decision Forest Model for Estrogen Receptor Binding Prediction of Chemicals Using Large Data SetsChem Res Toxicol201528122343235126524122
   PubMed Web of Science ®Google Scholar
• O’BoyleNMBanckMJamesCAMorleyCVandermeerschTHutchisonGROpen Babel: An open chemical toolboxJ Cheminform201133321982300
   PubMed Web of Science ®Google Scholar
• KleinKHennigSPaulSKA Bayesian Modelling Approach with Balancing Informative Prior for Analysing Imbalanced DataPloS One2016114e015270027070549
   PubMed Web of Science ®Google Scholar
• DattaSDasSNear-Bayesian Support Vector Machines for imbalanced data classification with equal or unequal misclassification costsNeural Netw201570395226210983
   PubMed Web of Science ®Google Scholar
• MysingerMMCarchiaMIrwinJJShoichetBKDirectory of useful decoys, enhanced (DUD-E): better ligands and decoys for better benchmarkingJ Med Chem201255146582659422716043
   PubMed Web of Science ®Google Scholar
• RogersDHahnMExtended-connectivity fingerprintsJ Chem Inf Model201050574275420426451
   PubMed Web of Science ®Google Scholar
• YapCWPaDEL-descriptor: an open source software to calculate molecular descriptors and fingerprintsJ Comput Chem20113271466147421425294
   PubMed Web of Science ®Google Scholar
• ChenLLiYZhaoQPengHHouTADME evaluation in drug discovery. 10. Predictions of P-glycoprotein inhibitors using recursive partitioning and naive Bayesian classification techniquesMol Pharm20118388990021413792
   PubMed Web of Science ®Google Scholar
• SunHA naive bayes classifier for prediction of multidrug resistance reversal activity on the basis of atom typingJ Med Chem200548124031403915943476
   PubMed Web of Science ®Google Scholar
• BreimanLRandom forestsMachine Learning2001451532
   Web of Science ®Google Scholar
• SvetnikVLiawATongCCulbersonJCSheridanRPFeustonBPRandom forest: a classification and regression tool for compound classification and QSAR modelingJ Chem Inf Comput Sci20034361947195814632445
   PubMedGoogle Scholar
• ChengFYuYShenJClassification of cytochrome P450 inhibitors and noninhibitors using combined classifiersJ Chem Inf Model2011515996101121491913
   PubMed Web of Science ®Google Scholar
• HeikampKBajorathJSupport vector machines for drug discoveryExpert Opin Drug Discov2014919310424304044
   PubMed Web of Science ®Google Scholar
• XuCChengFChenLIn silico prediction of chemical Ames mutagenicityJ Chem Inf Model201252112840284723030379
   PubMed Web of Science ®Google Scholar
• ChenLWuDBianHPSelective ligands of estrogen receptor β discovered using pharmacophore mapping and structure-based virtual screeningActa Pharmacol Sin201435101333134125176400
   PubMed Web of Science ®Google Scholar