메뉴 건너뛰기




Volumn 25, Issue 9, 2011, Pages 813-824

VSDMIP 1.5: An automated structure- and ligand-based virtual screening platform with a PyMOL graphical user interface

Author keywords

Docking; Drug design; Graphical user interface; Virtual screening

Indexed keywords

DATA VISUALIZATION; GRAPHICAL USER INTERFACES; INFORMATION MANAGEMENT; SOFTWARE TESTING;

EID: 80054908338     PISSN: 0920654X     EISSN: 15734951     Source Type: Journal    
DOI: 10.1007/s10822-011-9465-6     Document Type: Article
Times cited : (19)

References (51)
  • 1
    • 73449101512 scopus 로고    scopus 로고
    • 10.1038/nrd2961 1:CAS:528:DC%2BD1MXhsV2gtrbK
    • B Munos 2009 Nat Rev Drug Discov 8 12 959 10.1038/nrd2961 1:CAS:528:DC%2BD1MXhsV2gtrbK
    • (2009) Nat Rev Drug Discov , vol.8 , Issue.12 , pp. 959
    • Munos, B.1
  • 2
    • 1642357706 scopus 로고    scopus 로고
    • The many roles of computation in drug discovery
    • DOI 10.1126/science.1096361
    • WL Jorgensen 2004 Science 303 5665 1813 10.1126/science.1096361 1:CAS:528:DC%2BD2cXitFehu7w%3D (Pubitemid 38374866)
    • (2004) Science , vol.303 , Issue.5665 , pp. 1813-1818
    • Jorgensen, W.L.1
  • 3
    • 70349100806 scopus 로고    scopus 로고
    • 10.1021/cr800551w 1:CAS:528:DC%2BD1MXotlahurc%3D
    • HX Zhou MK Gilson 2009 Chem Rev 109 9 4092 10.1021/cr800551w 1:CAS:528:DC%2BD1MXotlahurc%3D
    • (2009) Chem Rev , vol.109 , Issue.9 , pp. 4092
    • Zhou, H.X.1    Gilson, M.K.2
  • 5
    • 80054956766 scopus 로고    scopus 로고
    • Maestro Schrödinger, LLC, New York
    • Maestro (2011) Maestro, version 9.2. Schrödinger, LLC, New York
    • (2011) Maestro, Version 9.2
  • 6
    • 84870828756 scopus 로고    scopus 로고
    • SYBYL-X 1.2 1699 South Hanley Rd., St. Louis, Missouri, 63144, USA
    • SYBYL-X 1.2. (2011) Tripos International, 1699 South Hanley Rd., St. Louis, Missouri, 63144, USA
    • (2011) Tripos International
  • 7
    • 0033918890 scopus 로고    scopus 로고
    • 10.1110/ps.9.6.1053 1:CAS:528:DC%2BD3cXks1Kqs7w%3D
    • T Schulz J Pleiss R Schmid 2000 Protein Sci 9 6 1053 10.1110/ps.9.6.1053 1:CAS:528:DC%2BD3cXks1Kqs7w%3D
    • (2000) Protein Sci , vol.9 , Issue.6 , pp. 1053
    • Schulz, T.1    Pleiss, J.2    Schmid, R.3
  • 8
    • 33749598013 scopus 로고    scopus 로고
    • Cheminformatics analysis and learning in a data pipelining environment
    • DOI 10.1007/s11030-006-9041-5
    • M Hassan RD Brown S Varma-O'brien D Rogers 2006 Mol Divers 10 3 283 10.1007/s11030-006-9041-5 1:CAS:528:DC%2BD28Xht1GrtLrF (Pubitemid 44546683)
    • (2006) Molecular Diversity , vol.10 , Issue.3 , pp. 283-299
    • Hassan, M.1    Brown, R.D.2    Varma-O'Brien, S.3    Rogers, D.4
  • 10
    • 77953325845 scopus 로고    scopus 로고
    • 10.1007/s10822-010-9352-6 1:CAS:528:DC%2BC3cXntVahtLo%3D
    • D Seeliger BL de Groot 2010 J Comput Aided Mol Des 24 5 417 10.1007/s10822-010-9352-6 1:CAS:528:DC%2BC3cXntVahtLo%3D
    • (2010) J Comput Aided Mol des , vol.24 , Issue.5 , pp. 417
    • Seeliger, D.1    De Groot, B.L.2
  • 11
    • 78651235334 scopus 로고    scopus 로고
    • 10.1007/s10822-010-9395-8 1:CAS:528:DC%2BC3cXhsF2gsr%2FO
    • MA Lill ML Danielson 2011 J Comput Aided Mol Des 25 1 13 10.1007/s10822-010-9395-8 1:CAS:528:DC%2BC3cXhsF2gsr%2FO
    • (2011) J Comput Aided Mol des , vol.25 , Issue.1 , pp. 13
    • Lill, M.A.1    Danielson, M.L.2
  • 14
    • 61949126203 scopus 로고    scopus 로고
    • 10.1021/ci800295q 1:CAS:528:DC%2BD1cXhsV2hur3F
    • T Zhou A Caflisch 2009 J Chem Inf Model 49 1 145 10.1021/ci800295q 1:CAS:528:DC%2BD1cXhsV2hur3F
    • (2009) J Chem Inf Model , vol.49 , Issue.1 , pp. 145
    • Zhou, T.1    Caflisch, A.2
  • 17
    • 0032718788 scopus 로고    scopus 로고
    • The sensitivity of the results of molecular docking to induced fit effects: Application to thrombin, thermolysin and neuraminidase
    • DOI 10.1023/A:1008015827877
    • CW Murray CA Baxter AD Frenkel 1999 J Comput Aided Mol Des 13 6 547 10.1023/A:1008015827877 1:CAS:528:DyaK1MXnsV2rsrg%3D (Pubitemid 29524912)
    • (1999) Journal of Computer-Aided Molecular Design , vol.13 , Issue.6 , pp. 547-562
    • Murray, C.W.1    Baxter, C.A.2    Frenkel, A.D.3
  • 18
    • 0033523672 scopus 로고    scopus 로고
    • 'Scaffold-Hopping' by topological pharmacophore search: A contribution to virtual screening
    • DOI 10.1002/(SICI)1521-3773(19991004)38: 19<2894::AID-ANIE2894>3.0. CO;2-F
    • G Schneider W Neidhart T Giller G Schmid 1999 Angew Chem Int Ed 38 19 2894 10.1002/(SICI)1521-3773(19991004)38:19<2894::AID-ANIE2894>3.0.CO;2-F 1:CAS:528:DyaK1MXmslKht78%3D (Pubitemid 29479958)
    • (1999) Angewandte Chemie - International Edition , vol.38 , Issue.19 , pp. 2894-2896
    • Schneider, G.1    Neidhart, W.2    Giller, T.3    Schmid, G.4
  • 20
    • 0023965741 scopus 로고
    • 10.1021/ci00057a005 1:CAS:528:DyaL1cXnsVeqsA%3D%3D
    • D Weininger 1988 J Chem Inf Comput Sci 28 1 31 10.1021/ci00057a005 1:CAS:528:DyaL1cXnsVeqsA%3D%3D
    • (1988) J Chem Inf Comput Sci , vol.28 , Issue.1 , pp. 31
    • Weininger, D.1
  • 23
    • 0028339543 scopus 로고
    • Combined conformational search and finite-difference Poisson-Boltzmann approach for flexible docking. Application to an operator mutation in the λ repressor-operator complex
    • DOI 10.1006/jmbi.1994.1304
    • M Zacharias BA Luty ME Davis JA McCammon 1994 J Mol Biol 238 3 455 10.1006/jmbi.1994.1304 1:CAS:528:DyaK2cXkt1ymtbo%3D (Pubitemid 24154724)
    • (1994) Journal of Molecular Biology , vol.238 , Issue.3 , pp. 455-465
    • Zacharias, M.1    Luty, B.A.2    Davis, M.E.3    McCammon, J.A.4
  • 24
    • 0028800937 scopus 로고
    • 10.1021/jm00023a003 1:CAS:528:DyaK2MXoslGht7Y%3D
    • M Pastor G Cruciani 1995 J Med Chem 38 23 4637 10.1021/jm00023a003 1:CAS:528:DyaK2MXoslGht7Y%3D
    • (1995) J Med Chem , vol.38 , Issue.23 , pp. 4637
    • Pastor, M.1    Cruciani, G.2
  • 25
    • 0035829446 scopus 로고    scopus 로고
    • Evaluation of docking functions for protein-ligand docking
    • DOI 10.1021/jm010141r
    • C Perez AR Ortiz 2001 J Med Chem 44 23 3768 10.1021/jm010141r 1:CAS:528:DC%2BD3MXnsFagtbo%3D (Pubitemid 33051470)
    • (2001) Journal of Medicinal Chemistry , vol.44 , Issue.23 , pp. 3768-3785
    • Perez, C.1    Ortiz, A.R.2
  • 26
    • 0023965741 scopus 로고
    • 10.1021/ci00057a005 1:CAS:528:DyaL1cXnsVeqsA%3D%3D
    • D Weininger 1988 J Chem Inf Model 28 1 31 10.1021/ci00057a005 1:CAS:528:DyaL1cXnsVeqsA%3D%3D
    • (1988) J Chem Inf Model , vol.28 , Issue.1 , pp. 31
    • Weininger, D.1
  • 29
    • 80054886292 scopus 로고    scopus 로고
    • Master thesis. UNED, Madrid
    • Gil Redondo R (2006). Master thesis. UNED, Madrid
    • (2006)
    • Gil Redondo, R.1
  • 30
    • 3242886771 scopus 로고    scopus 로고
    • PDB2PQR: An automated pipeline for the setup of Poisson-Boltzmann electrostatics calculations
    • DOI 10.1093/nar/gkh381
    • TJ Dolinsky JE Nielsen JA McCammon NA Baker 2004 Nucleic Acids Res 32 suppl 2 W665 10.1093/nar/gkh381 1:CAS:528:DC%2BD2cXlvFKmsbY%3D (Pubitemid 38997419)
    • (2004) Nucleic Acids Research , vol.32 , Issue.WEB SERVER ISS.
    • Dolinsky, T.J.1    Nielsen, J.E.2    McCammon, J.A.3    Baker, N.A.4
  • 32
    • 17144385534 scopus 로고    scopus 로고
    • Virtual screening workflow development guided by the "receiver operating characteristic" curve approach. Application to high-throughput docking on metabotropic glutamate receptor subtype 4
    • DOI 10.1021/jm049092j
    • N Triballeau F Acher I Brabet JP Pin HO Bertrand 2005 J Med Chem 48 7 2534 10.1021/jm049092j 1:CAS:528:DC%2BD2MXitVWrtLw%3D (Pubitemid 40520517)
    • (2005) Journal of Medicinal Chemistry , vol.48 , Issue.7 , pp. 2534-2547
    • Triballeau, N.1    Acher, F.2    Brabet, I.3    Pin, J.-P.4    Bertrand, H.-O.5
  • 34
    • 80054937687 scopus 로고    scopus 로고
    • MySQL++. A MySQL API for C++: Tangensoft
    • MySQL++. A MySQL API for C++: Tangensoft
  • 36
    • 33646258958 scopus 로고    scopus 로고
    • 10.1021/ci050388n 1:CAS:528:DC%2BD28XisFCgtg%3D%3D
    • PT Lehtovuori TH Nyronen 2006 J Chem Inf Model 46 2 620 10.1021/ci050388n 1:CAS:528:DC%2BD28XisFCgtg%3D%3D
    • (2006) J Chem Inf Model , vol.46 , Issue.2 , pp. 620
    • Lehtovuori, P.T.1    Nyronen, T.H.2
  • 38
    • 70349554501 scopus 로고    scopus 로고
    • 10.3390/molecules14093436 1:CAS:528:DC%2BD1MXhtFKjsL7E
    • A Bak J Polanski A Kurczyk 2009 Molecules 14 9 3436 10.3390/ molecules14093436 1:CAS:528:DC%2BD1MXhtFKjsL7E
    • (2009) Molecules , vol.14 , Issue.9 , pp. 3436
    • Bak, A.1    Polanski, J.2    Kurczyk, A.3
  • 41
    • 33748173818 scopus 로고    scopus 로고
    • BDT: An easy-to-use front-end application for automation of massive docking tasks and complex docking strategies with AutoDock
    • DOI 10.1093/bioinformatics/btl197
    • M Vaque A Arola C Aliagas G Pujadas 2006 Bioinformatics 22 14 1803 10.1093/bioinformatics/btl197 1:CAS:528:DC%2BD28Xotl2rtr0%3D (Pubitemid 44307817)
    • (2006) Bioinformatics , vol.22 , Issue.14 , pp. 1803-1804
    • Vaque, M.1    Arola, A.2    Aliagas, C.3    Pujadas, G.4
  • 44
  • 50
    • 41449114598 scopus 로고    scopus 로고
    • 10.1007/s10822-008-9189-4 1:CAS:528:DC%2BD1cXjsFOnsb8%3D
    • JJ Irwin 2008 J Comput Aided Mol Des 22 3-4 193 10.1007/s10822-008-9189-4 1:CAS:528:DC%2BD1cXjsFOnsb8%3D
    • (2008) J Comput Aided Mol des , vol.22 , Issue.34 , pp. 193
    • Irwin, J.J.1


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.