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Volumn 53, Issue 2, 2013, Pages 327-342

3D molecular descriptors important for clinical success

Author keywords

[No Author keywords available]

Indexed keywords

COMMERCE; DIGITAL STORAGE; LIGANDS;

EID: 84874436407     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci300445e     Document Type: Article
Times cited : (82)

References (65)
  • 1
    • 71049126548 scopus 로고    scopus 로고
    • Escape from flatland: Increasing saturation as an approach to improving clinical success
    • Lovering, F.; Bikker, J.; Humblet, C. Escape from flatland: Increasing saturation as an approach to improving clinical success J. Med. Chem. 2009, 52, 6752-6756
    • (2009) J. Med. Chem. , vol.52 , pp. 6752-6756
    • Lovering, F.1    Bikker, J.2    Humblet, C.3
  • 2
    • 0037061628 scopus 로고    scopus 로고
    • A common mechansim underlying promiscuous inhibitors from virtual and high-throughut screening
    • Mc Govern, S. L.; Caselli, E.; Grigorieff, N.; Shoichet, B. K. A common mechansim underlying promiscuous inhibitors from virtual and high-throughut screening J. Med.Chem. 2002, 45, 1712-1722
    • (2002) J. Med.Chem. , vol.45 , pp. 1712-1722
    • Mc Govern, S.L.1    Caselli, E.2    Grigorieff, N.3    Shoichet, B.K.4
  • 3
    • 0037431421 scopus 로고    scopus 로고
    • Kinase inhibitors: Not just for kinases anymore
    • Mc Govern, S. L.; Shoichet, B. K. Kinase inhibitors: Not just for kinases anymore J. Med. Chem. 2003, 46, 1478-1483
    • (2003) J. Med. Chem. , vol.46 , pp. 1478-1483
    • Mc Govern, S.L.1    Shoichet, B.K.2
  • 5
    • 33645665186 scopus 로고    scopus 로고
    • Synergy and antagonism of promiscuous inhibition in multiple-compound librairies
    • Feng, B. Y.; Shoichet, B. K. Synergy and antagonism of promiscuous inhibition in multiple-compound librairies J. Med. Chem. 2006, 49, 2151-2154
    • (2006) J. Med. Chem. , vol.49 , pp. 2151-2154
    • Feng, B.Y.1    Shoichet, B.K.2
  • 6
    • 33947194049 scopus 로고    scopus 로고
    • Enhancement of chemical rules for predicting compound reactivity towards protein thiol groups
    • Metz, J. T.; Huth, J. R.; Hajduk, P. J. Enhancement of chemical rules for predicting compound reactivity towards protein thiol groups J. Comput.-Aided. Mol. Des. 2007, 21, 139-144
    • (2007) J. Comput.-Aided. Mol. Des. , vol.21 , pp. 139-144
    • Metz, J.T.1    Huth, J.R.2    Hajduk, P.J.3
  • 8
    • 77950571108 scopus 로고    scopus 로고
    • New substructure filters for removal of pan assay interference compounds (Pains) from screening librairies and for their exclusion in bioassays
    • Baell, J. B.; Holloway, G. A. New substructure filters for removal of pan assay interference compounds (Pains) from screening librairies and for their exclusion in bioassays J. Med. Chem. 2010, 53, 2719-2740
    • (2010) J. Med. Chem. , vol.53 , pp. 2719-2740
    • Baell, J.B.1    Holloway, G.A.2
  • 9
    • 80052974259 scopus 로고    scopus 로고
    • Improving drug candidates by design: A focus on physicochemical properties as a means of improving compound disposition and safety
    • Meanwell, N. A. Improving drug candidates by design: A focus on physicochemical properties as a means of improving compound disposition and safety Chem. Res. Toxicol. 2011, 24, 1420-1456
    • (2011) Chem. Res. Toxicol. , vol.24 , pp. 1420-1456
    • Meanwell, N.A.1
  • 10
    • 41949134267 scopus 로고
    • The theory and practice of chemotherapy
    • Ehrlich, P. The theory and practice of chemotherapy Folia Serol. 1911, 7, 697-714
    • (1911) Folia Serol. , vol.7 , pp. 697-714
    • Ehrlich, P.1
  • 11
    • 0031024171 scopus 로고    scopus 로고
    • Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings
    • Lipinski, C. A.; Lombardo, F.; Dominy, B. W.; Feeney, P. J. Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings Adv. Drug Delivery Rev. 1997, 23, 3-25
    • (1997) Adv. Drug Delivery Rev. , vol.23 , pp. 3-25
    • Lipinski, C.A.1    Lombardo, F.2    Dominy, B.W.3    Feeney, P.J.4
  • 12
    • 34548147556 scopus 로고    scopus 로고
    • The rule of five revisited: Applying Log D in place of Log P in drug-likeness filters
    • Bhal, S. K.; Kassam, K.; Peirson, I. G.; Pearl, G. M. The rule of five revisited: Applying Log D in place of Log P in drug-likeness filters Mol. Pharm. 2007, 4, 556-560
    • (2007) Mol. Pharm. , vol.4 , pp. 556-560
    • Bhal, S.K.1    Kassam, K.2    Peirson, I.G.3    Pearl, G.M.4
  • 13
  • 14
    • 70350409235 scopus 로고    scopus 로고
    • The impact of aromatic rings count on compound developability - Are too many aromatic rings a liability in drug design?
    • Ritchie, T. J.; Macdonald, S. J. F. The impact of aromatic rings count on compound developability-Are too many aromatic rings a liability in drug design? Drug Discovery Today 2009, 14, 1011-1020
    • (2009) Drug Discovery Today , vol.14 , pp. 1011-1020
    • Ritchie, T.J.1    MacDonald, S.J.F.2
  • 17
    • 77954186129 scopus 로고    scopus 로고
    • Nicotinic acetylcholine receptors and depression: A review of the preclinical and clinical literature
    • Philip, N. S.; Carpenter, L. L.; Tyrka, A. R.; Price, L. H. Nicotinic acetylcholine receptors and depression: A review of the preclinical and clinical literature Psychopharmacology (Berl.) 2011, 212, 1-12
    • (2011) Psychopharmacology (Berl.) , vol.212 , pp. 1-12
    • Philip, N.S.1    Carpenter, L.L.2    Tyrka, A.R.3    Price, L.H.4
  • 18
    • 69949159308 scopus 로고    scopus 로고
    • Nicotinic receptors: Allosteric transitions and therapeutic targets in the nervous system
    • Taly, A.; Corringer, P. J.; Guedin, D.; Lestage, P.; Changeux, J. P. Nicotinic receptors: Allosteric transitions and therapeutic targets in the nervous system Nat. Rev. Drug Discovery 2009, 8, 733-750
    • (2009) Nat. Rev. Drug Discovery , vol.8 , pp. 733-750
    • Taly, A.1    Corringer, P.J.2    Guedin, D.3    Lestage, P.4    Changeux, J.P.5
  • 21
    • 2942640608 scopus 로고    scopus 로고
    • Recent developments in the synthesis of nicotinic acetylcholine receptor ligands
    • Breining, S. R. Recent developments in the synthesis of nicotinic acetylcholine receptor ligands Curr. Top. Med. Chem. 2004, 4, 609-629
    • (2004) Curr. Top. Med. Chem. , vol.4 , pp. 609-629
    • Breining, S.R.1
  • 22
    • 33744726880 scopus 로고    scopus 로고
    • Selective α7 nicotinic acetylcholine receptor ligands
    • Mazurov, A. A.; Hauser, T. A.; Miller, C. H. Selective α7 nicotinic acetylcholine receptor ligands Curr. Med. Chem. 2006, 13, 1567-1584
    • (2006) Curr. Med. Chem. , vol.13 , pp. 1567-1584
    • Mazurov, A.A.1    Hauser, T.A.2    Miller, C.H.3
  • 24
    • 65549132575 scopus 로고    scopus 로고
    • Pharmacological promiscuity: Dependence on compound properties and target specificity in a set of recent Roche compounds
    • Peters, J.-U.; Schnider, P.; Mattei, P.; Kansy, M. Pharmacological promiscuity: Dependence on compound properties and target specificity in a set of recent Roche compounds ChemMedChem 2009, 4, 680-686
    • (2009) ChemMedChem , vol.4 , pp. 680-686
    • Peters, J.-U.1    Schnider, P.2    Mattei, P.3    Kansy, M.4
  • 26
    • 26944446576 scopus 로고    scopus 로고
    • In vitro safety pharmacology profiling: An essential tool for successful drug development
    • Whitebread, S.; Hamon, J.; Bojanic, D.; Urban, L. In vitro safety pharmacology profiling: An essential tool for successful drug development Drug Discov. Today 2005, 10, 1421-1433
    • (2005) Drug Discov. Today , vol.10 , pp. 1421-1433
    • Whitebread, S.1    Hamon, J.2    Bojanic, D.3    Urban, L.4
  • 28
    • 84874407189 scopus 로고    scopus 로고
    • Accelrys, Inc. San Diego, CA
    • MDDR; Accelrys, Inc.: San Diego, CA, 2006.
    • (2006) MDDR
  • 42
    • 43449103355 scopus 로고    scopus 로고
    • Synthesis of 2-(pyridin-3-yl)-1-azabicyclo[3.2.2]nonane, 2-(pyridin-3-yl)-1-azabicyclo[2.2.2]octane, and 2-(pyridin-3-yl)-1-azabicyclo[3. 2.1]octane, a class of potent nicotinic acetylcholine receptor ligands
    • Bhatti, B. S.; Strachan, J.-P.; Breining, S. R.; Miller, C. H.; Tahiri, P.; Crooks, P. A.; Deo, N.; Day, C. S.; Caldwell, W. S. Synthesis of 2-(pyridin-3-yl)-1-azabicyclo[3.2.2]nonane, 2-(pyridin-3-yl)-1-azabicyclo[2.2.2] octane, and 2-(pyridin-3-yl)-1-azabicyclo[3.2.1]octane, a class of potent nicotinic acetylcholine receptor ligands J. Org. Chem. 2008, 73, 3497-3507
    • (2008) J. Org. Chem. , vol.73 , pp. 3497-3507
    • Bhatti, B.S.1    Strachan, J.-P.2    Breining, S.R.3    Miller, C.H.4    Tahiri, P.5    Crooks, P.A.6    Deo, N.7    Day, C.S.8    Caldwell, W.S.9
  • 45
    • 84870006985 scopus 로고    scopus 로고
    • Discovery of (2S,3R)-N-[2-(Pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]oct-3- yl]benzo[b]furan-2-carboxamide (TC-5619), a selective α7 nicotinic acetylcholine receptor agonist, for the treatment of cognitive disorders
    • Mazurov, A. A.; Kombo, D. C.; Hauser, T. A.; Miao, L.; Dull, G.; Genus, G. F.; Fedorov, N. B.; Benson, L.; Sidach, S.; Xiao, Y.; Hammond, P. S.; James, J. W.; Miller, C. H.; Yohannes, D. Discovery of (2S,3R)-N-[2-(Pyridin-3- ylmethyl)-1-azabicyclo[2.2.2]oct-3-yl]benzo[b]furan-2-carboxamide (TC-5619), a selective α7 nicotinic acetylcholine receptor agonist, for the treatment of cognitive disorders J. Med. Chem. 2012, 55, 9793-9809
    • (2012) J. Med. Chem. , vol.55 , pp. 9793-9809
    • Mazurov, A.A.1    Kombo, D.C.2    Hauser, T.A.3    Miao, L.4    Dull, G.5    Genus, G.F.6    Fedorov, N.B.7    Benson, L.8    Sidach, S.9    Xiao, Y.10    Hammond, P.S.11    James, J.W.12    Miller, C.H.13    Yohannes, D.14
  • 46
    • 0029065636 scopus 로고
    • Receptor surface models. 1. Definition and construction
    • Hahn, M. Receptor surface models. 1. Definition and construction J. Med. Chem. 1995, 38, 2080-2090
    • (1995) J. Med. Chem. , vol.38 , pp. 2080-2090
    • Hahn, M.1
  • 50
    • 1542741028 scopus 로고    scopus 로고
    • ADME evaluation in drug discovery. 4. Prediction of aqueous solubility based on atom contribution approach
    • Hou, T. J.; Xia, K.; Zhang, W.; Xu, X. J. ADME evaluation in drug discovery. 4. Prediction of aqueous solubility based on atom contribution approach J. Chem. Inf. Comp. Sci. 2003, 44, 266-275
    • (2003) J. Chem. Inf. Comp. Sci. , vol.44 , pp. 266-275
    • Hou, T.J.1    Xia, K.2    Zhang, W.3    Xu, X.J.4
  • 52
    • 0036020892 scopus 로고    scopus 로고
    • A direct approach to false discovery rates
    • Storey, J. D. A direct approach to false discovery rates J. R. Stat. Soc. B 2002, 64, 479-498
    • (2002) J. R. Stat. Soc. B , vol.64 , pp. 479-498
    • Storey, J.D.1
  • 54
    • 35348970306 scopus 로고    scopus 로고
    • A similarity-based data-fusion approach to the visual characterization and comparison of compound databases
    • Medina-Franco, J. L.; Maggiora, G. M.; Giulianotti, M. A.; Pinilla, C.; Houghten, R. A. A similarity-based data-fusion approach to the visual characterization and comparison of compound databases Chem. Biol. Drug Des. 2007, 70, 393-412
    • (2007) Chem. Biol. Drug Des. , vol.70 , pp. 393-412
    • Medina-Franco, J.L.1    Maggiora, G.M.2    Giulianotti, M.A.3    Pinilla, C.4    Houghten, R.A.5
  • 55
    • 77952552641 scopus 로고    scopus 로고
    • Cheminformatics approaches to analyze diversity in compound screening librairies
    • Akella, L. B.; DeCaprio, D. Cheminformatics approaches to analyze diversity in compound screening librairies Curr Opin. Chem. Biol. 2010, 14, 325-330
    • (2010) Curr Opin. Chem. Biol. , vol.14 , pp. 325-330
    • Akella, L.B.1    Decaprio, D.2
  • 56
    • 5544242529 scopus 로고    scopus 로고
    • MMFF94s option for energy minimization studies
    • Halgren, T. A.; MMFF, V. I. MMFF94s option for energy minimization studies J. Comput. Chem. 1999, 20, 720-729
    • (1999) J. Comput. Chem. , vol.20 , pp. 720-729
    • Halgren, T.A.1    Mmff, V.I.2
  • 58
    • 45949120296 scopus 로고
    • Descriptions of molecular shape applied in studies of structure/activity and structure/property relationships
    • Rohrbaugh, R. H.; Jurs, P. C. Descriptions of molecular shape applied in studies of structure/activity and structure/property relationships Anal. Chim. Acta 1987, 199, 99-109
    • (1987) Anal. Chim. Acta , vol.199 , pp. 99-109
    • Rohrbaugh, R.H.1    Jurs, P.C.2
  • 59
    • 80053906388 scopus 로고    scopus 로고
    • Chemical structural novelty: On-targets and off-targets
    • Yera, E. R.; Cleves, A. E.; Jain, A. N. Chemical structural novelty: On-targets and off-targets J. Med. Chem. 2011, 54, 6771-6785
    • (2011) J. Med. Chem. , vol.54 , pp. 6771-6785
    • Yera, E.R.1    Cleves, A.E.2    Jain, A.N.3
  • 60
    • 33750994920 scopus 로고    scopus 로고
    • Bridging chemical and biological space: Target fishing using 2D and 3D molecular descriptors
    • Nettles, J. H.; Jenkins, J. L.; Bender, A.; Deng, Z.; Davies, J. W.; Glick, M. Bridging chemical and biological space: "Target fishing" using 2D and 3D molecular descriptors J. Med. Chem. 2006, 49, 6802-6810
    • (2006) J. Med. Chem. , vol.49 , pp. 6802-6810
    • Nettles, J.H.1    Jenkins, J.L.2    Bender, A.3    Deng, Z.4    Davies, J.W.5    Glick, M.6
  • 61
    • 79955022507 scopus 로고    scopus 로고
    • Predicting drug polypharmacology using novel surface property similarity-based approach
    • Perez-Nueno, V. I.; Venkatraman, V.; Mavridis, L.; Ritchie, D. W. Predicting drug polypharmacology using novel surface property similarity-based approach J. Med. Chem. 2011, 3 (Suppl. 1) O19
    • (2011) J. Med. Chem. , vol.3 , Issue.SUPPL. 1 , pp. 19
    • Perez-Nueno, V.I.1    Venkatraman, V.2    Mavridis, L.3    Ritchie, D.W.4
  • 62
    • 3242802116 scopus 로고    scopus 로고
    • Promiscuous anticancer drugs that hit multiple targets may thwart resistance
    • Hampton, T. Promiscuous anticancer drugs that hit multiple targets may thwart resistance J. Am. Med Soc. 2004, 292, 419-422
    • (2004) J. Am. Med Soc. , vol.292 , pp. 419-422
    • Hampton, T.1


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