메뉴 건너뛰기




Volumn 1, Issue 7, 2006, Pages 709-721

Discovery strategies in a pharmaceutical setting: The application of computational techniques

Author keywords

electrostatics; fingerprints; focused array; high throughput docking

Indexed keywords


EID: 42249106492     PISSN: 17460441     EISSN: 1746045X     Source Type: Journal    
DOI: 10.1517/17460441.1.7.709     Document Type: Review
Times cited : (7)

References (33)
  • 1
    • 14044257844 scopus 로고    scopus 로고
    • Discovery strategies in a biopharmaceutical startup: Maximising your chances of success using computational filters
    • JENNINGS A, TENNANT M: Discovery strategies in a biopharmaceutical startup: maximising your chances of success using computational filters. Curr. Pharm. Des. (2005) 11(3):335-344.
    • (2005) Curr. Pharm. Des. , vol.11 , Issue.3 , pp. 335-344
    • Jennings, A.1    Tennant, M.2
  • 2
    • 0036941971 scopus 로고    scopus 로고
    • Chemoinformatics methods for systematic comparison of molecules from natural and synthetic sources and design of hydrid libraries
    • BAJORATH J: Chemoinformatics methods for systematic comparison of molecules from natural and synthetic sources and design of hydrid libraries. Mol. Divers. (2002) 5(4):305-313.
    • (2002) Mol. Divers. , vol.5 , Issue.4 , pp. 305-313
    • Bajorath, J.1
  • 3
    • 0036670797 scopus 로고    scopus 로고
    • Virtual screening: A real screening complement to high-throughput screening
    • MESTRES J: Virtual screening: a real screening complement to high-throughput screening. Biochem. Soc. Trans. (2002) 30(4):797-799.
    • (2002) Biochem. Soc. Trans. , vol.30 , Issue.4 , pp. 797-799
    • Mestres, J.1
  • 4
    • 4544338170 scopus 로고    scopus 로고
    • Assessment of the consistency of medicinal chemists in reviewing sets of compounds
    • LAJINESS MS, MAGGIORA GM, SHANMUGASUNDARAM V et al.: Assessment of the consistency of medicinal chemists in reviewing sets of compounds. J. Med. Chem. (2004) 47:4891-4896.
    • (2004) J. Med. Chem. , vol.47 , pp. 4891-4896
    • Lajiness, M.S.1    Maggiora, G.M.2    Shanmugasundaram, V.3
  • 5
    • 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: Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings. Adv. Drug Del. Rev. (1997) 23:3-26.
    • (1997) Adv. Drug Del. Rev. , vol.23 , pp. 3-26
    • Lipinski, C.A.1    Lombardo, F.2    Dominy, B.W.3    Feeney, P.J.4
  • 7
    • 15544365691 scopus 로고    scopus 로고
    • New methodologies for ligand-based virtual screening
    • STAHURA FL, BAJORATH J: New methodologies for ligand-based virtual screening. Curr. Pharm. Des. (2005) 11(9):1189-1202.
    • (2005) Curr. Pharm. Des. , vol.11 , Issue.9 , pp. 1189-1202
    • Stahura, F.L.1    Bajorath, J.2
  • 8
    • 4644235643 scopus 로고    scopus 로고
    • Virtual screening in lead discovery and optimisation
    • JAIN AN: Virtual screening in lead discovery and optimisation. Curr. Opin. Drug Discov. Devel. (2004) 7(4):396-403.
    • (2004) Curr. Opin. Drug Discov. Devel. , vol.7 , Issue.4 , pp. 396-403
    • Jain, A.N.1
  • 9
    • 0034924558 scopus 로고    scopus 로고
    • The use of bioisosteric groups in lead optimisation
    • OLESEN PH: The use of bioisosteric groups in lead optimisation. Curr. Opin. Drug Discov. Devel. (2001) 4(4):471-478.
    • (2001) Curr. Opin. Drug Discov. Devel. , vol.4 , Issue.4 , pp. 471-478
    • Olesen, P.H.1
  • 10
    • 33646237557 scopus 로고    scopus 로고
    • The quest for bioisosteric replacements
    • WAGENER M, LOMMERSE JP: The quest for bioisosteric replacements. J. Chem. Inf. Model. (2006) 46(2):677-685.
    • (2006) J. Chem. Inf. Model. , vol.46 , Issue.2 , pp. 677-685
    • Wagener, M.1    Lommerse, J.P.2
  • 11
    • 0001696622 scopus 로고    scopus 로고
    • Similarity searching in files of three-dimensional chemical structures: Analysis of the BIOSTER database using two-dimensional fingerprints and molecular field descriptors
    • SCHUFFENHAUER A, GILLET VJ, WILLETT P: Similarity searching in files of three-dimensional chemical structures: analysis of the BIOSTER database using two-dimensional fingerprints and molecular field descriptors. J. Chem. Inf. Comput. Sci. (2000) 40(2):295-307.
    • (2000) J. Chem. Inf. Comput. Sci. , vol.40 , Issue.2 , pp. 295-307
    • Schuffenhauer, A.1    Gillet, V.J.2    Willett, P.3
  • 12
    • 0035555863 scopus 로고    scopus 로고
    • Reproducing the conformations of protein-bound ligands: A critical evaluation of several popular conformational searching tools
    • BOSTRÖM J: Reproducing the conformations of protein-bound ligands: a critical evaluation of several popular conformational searching tools. J. Comp.-Aid. Mol. Des. (2001) 15:1137.
    • (2001) J. Comp.-Aid. Mol. Des. , vol.15 , pp. 1137
    • Boström, J.1
  • 13
    • 0001109246 scopus 로고    scopus 로고
    • A fast method of molecular shape comparison. A simple application of a Gaussian description of molecular shape
    • GRANT JA, GALLARDO MA, PICKUP BT: A fast method of molecular shape comparison. A simple application of a Gaussian description of molecular shape. J. Comp. Chem. (1996) 17:1653-1666.
    • (1996) J. Comp. Chem. , vol.17 , pp. 1653-1666
    • Grant, J.A.1    Gallardo, M.A.2    Pickup, B.T.3
  • 15
    • 20844457125 scopus 로고    scopus 로고
    • Variable selection and model validation of 2-D and 3-D molecular descriptors
    • NICHOLLS A, MACCUISH NE, MACCUISH JD: Variable selection and model validation of 2-D and 3-D molecular descriptors. J. Comp.-Aided Mol. Des. (2004) 18:451-474.
    • (2004) J. Comp.-Aided Mol. Des. , vol.18 , pp. 451-474
    • Nicholls, A.1    MacCuish, N.E.2    MacCuish, J.D.3
  • 16
    • 33644510432 scopus 로고    scopus 로고
    • Molecular shape and electrostatics in the encoding of relevant chemical information
    • NICHOLLS A, GRANT AJ: Molecular shape and electrostatics in the encoding of relevant chemical information. J. Comp.-Aid. Mol. Des. (2005) 19(9-10):661-686.
    • (2005) J. Comp.-Aid. Mol. Des. , vol.19 , Issue.9-10 , pp. 661-686
    • Nicholls, A.1    Grant, A.J.2
  • 17
    • 2942592378 scopus 로고    scopus 로고
    • QSAR and QSPR based solely on surface properties?
    • CLARK T: QSAR and QSPR based solely on surface properties? J. Mol. Graph. Model. (2004) 22:519-525.
    • (2004) J. Mol. Graph. Model. , vol.22 , pp. 519-525
    • Clark, T.1
  • 18
    • 33745078578 scopus 로고    scopus 로고
    • The use of three-dimensional shape and electrostatic similarity searching in the identification of a melanin-concentrating hormone receptor 1 antagonist
    • MUCHMORE S: The use of three-dimensional shape and electrostatic similarity searching in the identification of a melanin-concentrating hormone receptor 1 antagonist. Chem. Biol. Drug Des. (2006) 67:174-176.
    • (2006) Chem. Biol. Drug Des. , vol.67 , pp. 174-176
    • Muchmore, S.1
  • 19
    • 0029836953 scopus 로고    scopus 로고
    • Discovering high-affinity ligands for proteins: SAR by NMR
    • SHUKER SB, HAJDUK PJ, MEADOWS RP, FESIK SW: Discovering high-affinity ligands for proteins: SAR by NMR. Science (1996) 274(5292):1531-1534.
    • (1996) Science , vol.274 , Issue.5292 , pp. 1531-1534
    • Shuker, S.B.1    Hajduk, P.J.2    Meadows, R.P.3    Fesik, S.W.4
  • 20
    • 0037030686 scopus 로고    scopus 로고
    • SAR and X-ray. A new approach combining fragment-based screening and rational drug design: Application to the discovery of nanomolar inhibitors of Src SH2
    • LESUISSE D, LANGE G, DEPREZ P et al.: SAR and X-ray. A new approach combining fragment-based screening and rational drug design: application to the discovery of nanomolar inhibitors of Src SH2. J. Med. Chem. (2002) 45(12):2379-2387.
    • (2002) J. Med. Chem. , vol.45 , Issue.12 , pp. 2379-2387
    • Lesuisse, D.1    Lange, G.2    Deprez, P.3
  • 21
    • 0034031910 scopus 로고    scopus 로고
    • Regioselective hydroxylation of debrisoquine by cytochrome P4502D6: Implications for active site modelling
    • LIGHTFOOT T, ELLIS SW, MAHLING J et al.: Regioselective hydroxylation of debrisoquine by cytochrome P4502D6: implications for active site modelling. Xenobiotica (2000) 30(3):219-233.
    • (2000) Xenobiotica , vol.30 , Issue.3 , pp. 219-233
    • Lightfoot, T.1    Ellis, S.W.2    Mahling, J.3
  • 22
    • 0032605748 scopus 로고    scopus 로고
    • Binary QSAR: A new method for the determination of quantitative structure activity relationships
    • LABUTE P: Binary QSAR: a new method for the determination of quantitative structure activity relationships. Pac. Symp. Biocomput. (1999) 4:444-455.
    • (1999) Pac. Symp. Biocomput. , vol.4 , pp. 444-455
    • Labute, P.1
  • 23
    • 4143122120 scopus 로고    scopus 로고
    • Classification of kinase inhibitors using a bayesian model
    • XIA X, MALISKI EG, GALLANT P, ROGERS D: Classification of kinase inhibitors using a bayesian model. J. Med. Chem. (2004) 47(18):4463-4470.
    • (2004) J. Med. Chem. , vol.47 , Issue.18 , pp. 4463-4470
    • Xia, X.1    Maliski, E.G.2    Gallant, P.3    Rogers, D.4
  • 24
    • 13444265939 scopus 로고    scopus 로고
    • Judging the significance of multiple linear regression models
    • LIVINGSTONE DJ, SALT DW: Judging the significance of multiple linear regression models. J. Med. Chem. (2005) 48(3):661-663.
    • (2005) J. Med. Chem. , vol.48 , Issue.3 , pp. 661-663
    • Livingstone, D.J.1    Salt, D.W.2
  • 25
    • 0029902763 scopus 로고    scopus 로고
    • Computational methods for biomolecular docking
    • LENGAUER T, RAREY M: Computational methods for biomolecular docking. Curr. Opin. Struct. Biol. (1996) 6(3):402-406.
    • (1996) Curr. Opin. Struct. Biol. , vol.6 , Issue.3 , pp. 402-406
    • Lengauer, T.1    Rarey, M.2
  • 26
    • 0029294584 scopus 로고
    • Molecular recognition of the inhibitor AG-1343 by HIV-1 protease: Conformationally flexible docking by evolutionary programming
    • GEHLHAAR DK, VERKHIVER GM, REIJTO PA et al.: Molecular recognition of the inhibitor AG-1343 by HIV-1 protease: conformationally flexible docking by evolutionary programming. Chem. Biol. (1995) 2:317-324.
    • (1995) Chem. Biol. , vol.2 , pp. 317-324
    • Gehlhaar, D.K.1    Verkhiver, G.M.2    Reijto, P.A.3
  • 27
    • 80052406590 scopus 로고    scopus 로고
    • http://www.daylight.com/products/ toolkit.html Daylight CIS, Inc.
  • 30
    • 80052411617 scopus 로고    scopus 로고
    • http://www.metaphorics.com Metaphorics, LLC.
  • 32
    • 80052416220 scopus 로고    scopus 로고
    • http://www.chemcomp.com Chemical Computing Group.
  • 33
    • 80052423914 scopus 로고    scopus 로고
    • http://www.ccdc.cam.ac.uk/products/life-sciences/gold/ GOLD. CCDC website.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.