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Volumn 8, Issue 1, 2016, Pages

Badapple: Promiscuity patterns from noisy evidence

Author keywords

Compound promiscuity; Drug discovery informatics; High throughput screening (HTS); Molecular scaffolds; Statistical learning

Indexed keywords


EID: 85007557350     PISSN: None     EISSN: 17582946     Source Type: Journal    
DOI: 10.1186/s13321-016-0137-3     Document Type: Article
Times cited : (86)

References (44)
  • 1
    • 0031024171 scopus 로고    scopus 로고
    • Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
    • Lipinski CA, Lombardo F, Dominy BW, Feeney PJ (1997) Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv Drug Deliv Rev 23:3-25
    • (1997) Adv Drug Deliv Rev , vol.23 , pp. 3-25
    • Lipinski, C.A.1    Lombardo, F.2    Dominy, B.W.3    Feeney, P.J.4
  • 2
    • 0030756360 scopus 로고    scopus 로고
    • Reactive compounds and in vitro false positives in HTS
    • Rishton GM (1997) Reactive compounds and in vitro false positives in HTS. Drug Discov Today 2:382-384
    • (1997) Drug Discov Today , vol.2 , pp. 382-384
    • Rishton, G.M.1
  • 3
    • 0037011890 scopus 로고    scopus 로고
    • Development of a virtual screening method for identification of "frequent hitters" in compound libraries
    • Additional files Additional file 1. Supplementary figures. Additional file 2. Supplementary files
    • Roche O et al (2002) Development of a virtual screening method for identification of "frequent hitters" in compound libraries. J Med Chem 45:137-142 Additional files Additional file 1. Supplementary figures. Additional file 2. Supplementary files.
    • (2002) J Med Chem , vol.45 , pp. 137-142
    • Roche, O.1
  • 5
    • 0141923641 scopus 로고    scopus 로고
    • Identification and prediction of promiscuous aggregating inhibitors among known drugs
    • Seidler J, McGovern SL, Doman TN, Shoichet BK (2003) Identification and prediction of promiscuous aggregating inhibitors among known drugs. J Med Chem 46:4477-4486
    • (2003) J Med Chem , vol.46 , pp. 4477-4486
    • Seidler, J.1    McGovern, S.L.2    Doman, T.N.3    Shoichet, B.K.4
  • 7
    • 0035438391 scopus 로고    scopus 로고
    • Is there a difference between leads and drugs? A historical perspective
    • Oprea TI, Davis AM, Teague SJ, Leeson PD (2001) Is there a difference between leads and drugs? A historical perspective. J Chem Inf Comput Sci 41:1308-1315
    • (2001) J Chem Inf Comput Sci , vol.41 , pp. 1308-1315
    • Oprea, T.I.1    Davis, A.M.2    Teague, S.J.3    Leeson, P.D.4
  • 8
    • 0032572819 scopus 로고    scopus 로고
    • Can we learn to distinguish between "drug-like" and "nondrug-like" molecules?
    • Ajay A, Walters WP, Murcko MA (1998) Can we learn to distinguish between "drug-like" and "nondrug-like" molecules? J Med Chem 41:3314-3324
    • (1998) J Med Chem , vol.41 , pp. 3314-3324
    • Ajay, A.1    Walters, W.P.2    Murcko, M.A.3
  • 9
    • 0032572816 scopus 로고    scopus 로고
    • A scoring scheme for discriminating between drugs and nondrugs
    • Sadowski J, Kubinyi H (1998) A scoring scheme for discriminating between drugs and nondrugs. J Med Chem 41:3325-3329
    • (1998) J Med Chem , vol.41 , pp. 3325-3329
    • Sadowski, J.1    Kubinyi, H.2
  • 10
    • 0035324944 scopus 로고    scopus 로고
    • Molecular complexity and its impact on the probability of finding leads for drug discovery
    • Hann MM, Leach AR, Harper G (2001) Molecular complexity and its impact on the probability of finding leads for drug discovery. J Chem Inf Comput Sci 41:856-864
    • (2001) J Chem Inf Comput Sci , vol.41 , pp. 856-864
    • Hann, M.M.1    Leach, A.R.2    Harper, G.3
  • 11
    • 1942453243 scopus 로고    scopus 로고
    • Ligand efficiency: A useful metric for lead selection
    • Hopkins AL, Groom CR, Alex A (2004) Ligand efficiency: a useful metric for lead selection. Drug Discov Today 9:430-431
    • (2004) Drug Discov Today , vol.9 , pp. 430-431
    • Hopkins, A.L.1    Groom, C.R.2    Alex, A.3
  • 13
    • 33847381100 scopus 로고    scopus 로고
    • A decade of fragment-based drug design: Strategic advances and lessons learned
    • Hajduk PJ, Greer J (2007) A decade of fragment-based drug design: strategic advances and lessons learned. Nat Rev Drug Discov 6:211-219
    • (2007) Nat Rev Drug Discov , vol.6 , pp. 211-219
    • Hajduk, P.J.1    Greer, J.2
  • 17
    • 78149236457 scopus 로고    scopus 로고
    • Investigation of the relationship between topology and selectivity for druglike molecules
    • Yang Y, Chen H, Nilsson I, Muresan S, Engkvist O (2010) Investigation of the relationship between topology and selectivity for druglike molecules. J Med Chem 53:7709-7714
    • (2010) J Med Chem , vol.53 , pp. 7709-7714
    • Yang, Y.1    Chen, H.2    Nilsson, I.3    Muresan, S.4    Engkvist, O.5
  • 18
    • 78650715341 scopus 로고    scopus 로고
    • Polypharmacology directed compound data mining: Identification of promiscuous chemotypes with different activity profiles and comparison to approved drugs
    • Hu Y, Bajorath J (2010) Polypharmacology directed compound data mining: identification of promiscuous chemotypes with different activity profiles and comparison to approved drugs. J Chem Inf Model 50:2112-2118
    • (2010) J Chem Inf Model , vol.50 , pp. 2112-2118
    • Hu, Y.1    Bajorath, J.2
  • 19
    • 77950571108 scopus 로고    scopus 로고
    • New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays
    • Baell JB, Holloway GA (2010) New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays. J Med Chem 53:2719-2740
    • (2010) J Med Chem , vol.53 , pp. 2719-2740
    • Baell, J.B.1    Holloway, G.A.2
  • 21
    • 49449105107 scopus 로고    scopus 로고
    • Industrial-style screening meets academic biology
    • Kaiser J (2008) Industrial-style screening meets academic biology. Science 321:764-766
    • (2008) Science , vol.321 , pp. 764-766
    • Kaiser, J.1
  • 22
    • 85007520774 scopus 로고    scopus 로고
    • NIH Molecular Libraries Program 2004-2013. Accessed 15 Dec 2015
    • NIH Molecular Libraries Program (2004-2013). https://commonfund.nih. gov/molecularlibraries. Accessed 15 Dec 2015
  • 23
    • 85007538376 scopus 로고    scopus 로고
    • PubChem Compound. Accessed 17 Nov 2015
    • PubChem Compound. https://www.ncbi.nlm.nih.gov/pccompound?term=pccompound-pcassay-probe[filter]. Accessed 17 Nov 2015
  • 25
    • 84937416706 scopus 로고    scopus 로고
    • The promise and peril of chemical probes
    • Arrowsmith CH et al (2015) The promise and peril of chemical probes. Nat Chem Biol 11:536-541
    • (2015) Nat Chem Biol , vol.11 , pp. 536-541
    • Arrowsmith, C.H.1
  • 27
    • 85007523204 scopus 로고    scopus 로고
    • MLSMR Excluded Functionality Filters (MLSMR Project Compound Identification), Accessed 15 Dec 2015
    • MLSMR Excluded Functionality Filters (MLSMR Project Compound Identification) (2007). http://mlsmr.evotec.com/MLSMR-HomePage/identify. html. Accessed 15 Dec 2015
    • (2007)
  • 29
    • 84879295779 scopus 로고    scopus 로고
    • Cheminformatics aspects of high throughput screening: From robots to models: Symposium summary
    • Tseng YJ, Martin E, Bologa CG, Shelat AA (2013) Cheminformatics aspects of high throughput screening: from robots to models: symposium summary. J Comput Aided Mol Des 27:443-453
    • (2013) J Comput Aided Mol des , vol.27 , pp. 443-453
    • Tseng, Y.J.1    Martin, E.2    Bologa, C.G.3    Shelat, A.A.4
  • 30
    • 85007558321 scopus 로고    scopus 로고
    • BioAssay Ontology (BAO) 2012-2016, Accessed 15 Dec 2015
    • BioAssay Ontology (BAO) (2012-2016) http://bioassayontology.org/. Accessed 15 Dec 2015
  • 32
    • 85007558333 scopus 로고    scopus 로고
    • BioAssay Research Database (BARD) 2012, Accessed 8 Jun 2015
    • BioAssay Research Database (BARD) (2012). http://bard.nih.gov. Accessed 8 Jun 2015
  • 33
    • 18244365837 scopus 로고    scopus 로고
    • HierS: Hierarchical scaffold clustering using topological chemical graphs
    • Wilkens SJ, Janes J, Su AI (2005) HierS: hierarchical scaffold clustering using topological chemical graphs. J Med Chem 48:3182-3193
    • (2005) J Med Chem , vol.48 , pp. 3182-3193
    • Wilkens, S.J.1    Janes, J.2    Su, A.I.3
  • 38
    • 84986524463 scopus 로고
    • Ring opening reactions of 6H-anthra[1, 9-cd] isoxazol-6-ones and related compounds
    • Sutter P, Weis CD (1982) Ring opening reactions of 6H-anthra[1, 9-cd] isoxazol-6-ones and related compounds. J Heterocycl Chem 19:997-1011
    • (1982) J Heterocycl Chem , vol.19 , pp. 997-1011
    • Sutter, P.1    Weis, C.D.2
  • 39
    • 46649102436 scopus 로고    scopus 로고
    • Genotoxic activation of 2-phenylbenzotriazole-type compounds by human cytochrome P4501A1 and N-acetyltransferase expressed in Salmonella typhimurium umu strains
    • Yoshimitsu O, Tetsushi W, Yoshiyasu T, Haruo N, Keiji W (2008) Genotoxic activation of 2-phenylbenzotriazole-type compounds by human cytochrome P4501A1 and N-acetyltransferase expressed in Salmonella typhimurium umu strains. Mutat Res 654:52-57
    • (2008) Mutat Res , vol.654 , pp. 52-57
    • Yoshimitsu, O.1    Tetsushi, W.2    Yoshiyasu, T.3    Haruo, N.4    Keiji, W.5
  • 40
    • 0029894013 scopus 로고    scopus 로고
    • The properties of known drugs. 1. Molecular frameworks
    • Bemis GW, Murcko MA (1996) The properties of known drugs. 1. Molecular frameworks. J Med Chem 39:2887-2893
    • (1996) J Med Chem , vol.39 , pp. 2887-2893
    • Bemis, G.W.1    Murcko, M.A.2
  • 41
    • 85007581378 scopus 로고    scopus 로고
    • JChem 5.8.3, ChemAxon, Accessed 15 Dec 2015
    • JChem 5.8.3, ChemAxon (2012). http://www.chemaxon.com. Accessed 15 Dec 2015
    • (2012)
  • 42
    • 85007558274 scopus 로고    scopus 로고
    • Accessed 15 Dec 2015
    • HScaf repository (2012). http://github.com/jeremyjyang/unm-biocomphscaf. Accessed 15 Dec 2015
    • (2012) HScaf Repository
  • 43
    • 85007548346 scopus 로고    scopus 로고
    • Badapple public web app. Accessed 15 Dec 2015
    • Badapple public web app (2013). http://pasilla.health.unm.edu/tomcat/badapple. Accessed 15 Dec 2015
    • (2013)
  • 44
    • 85007538351 scopus 로고    scopus 로고
    • Accessed 15 Dec 2015
    • OpenChord (2009). http://www.gnova.com. Accessed 15 Dec 2015
    • (2009) OpenChord


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.