메뉴 건너뛰기




Volumn 2, Issue 1, 2012, Pages 108-113

Two personal perspectives on a key issue in contemporary 3D QSAR

Author keywords

[No Author keywords available]

Indexed keywords


EID: 84857770727     PISSN: 17590876     EISSN: 17590884     Source Type: Journal    
DOI: 10.1002/wcms.69     Document Type: Article
Times cited : (9)

References (23)
  • 1
    • 21044448353 scopus 로고    scopus 로고
    • Current status of methods for defining the applicability domain of (quantitative) structure-activity relationships. The report and recommendations of ECVAM workshop 521
    • Netzeva TI, Worth AP, Aldenberg T, Benigni R, Cronin MTD, Gramatica P, Jaworska JS, Kahn S, Klopman G, Marchant CA, et al. Current status of methods for defining the applicability domain of (quantitative) structure-activity relationships. The report and recommendations of ECVAM workshop 521. ATLA 2005, 33:155-173.
    • (2005) ATLA , vol.33 , pp. 155-173
    • Netzeva, T.I.1    Worth, A.P.2    Aldenberg, T.3    Benigni, R.4    Cronin, M.T.D.5    Gramatica, P.6    Jaworska, J.S.7    Kahn, S.8    Klopman, G.9    Marchant, C.A.10
  • 4
    • 41349090342 scopus 로고    scopus 로고
    • Can we use docking and scoring for hit-to-lead optimization?
    • Enyedy IJ, Egan WJ. Can we use docking and scoring for hit-to-lead optimization? J Comput Aided Mol Des 2008, 22:161-168.
    • (2008) J Comput Aided Mol Des , vol.22 , pp. 161-168
    • Enyedy, I.J.1    Egan, W.J.2
  • 5
    • 0023751431 scopus 로고
    • Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins
    • Cramer RD III, Patterson DE, Bunce JD. Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. J Am Chem Soc 1988, 110:5959-5967.
    • (1988) J Am Chem Soc , vol.110 , pp. 5959-5967
    • Cramer, R.I.1    Patterson, D.E.2    Bunce, J.D.3
  • 6
    • 0027944195 scopus 로고
    • Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity
    • Klebe G, Abraham U, Mietzner T. Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity. J Med Chem 1994, 37:4130-4146
    • (1994) J Med Chem , vol.37 , pp. 4130-4146
    • Klebe, G.1    Abraham, U.2    Mietzner, T.3
  • 8
    • 0029655006 scopus 로고
    • Cross-validated R2-guided region selection for comparative molecular field analysis: a simple method to achieve consistent results
    • Cho SJ, Tropsha A. Cross-validated R2-guided region selection for comparative molecular field analysis: a simple method to achieve consistent results. J Med Chem 1995, 1060-1066.
    • (1995) J Med Chem , pp. 1060-1066
    • Cho, S.J.1    Tropsha, A.2
  • 9
    • 0001910906 scopus 로고    scopus 로고
    • Single and domain mode variable selection in 3D QSAR applications
    • Norinder U. Single and domain mode variable selection in 3D QSAR applications. J Chemometrics 1996, 10:95-105.
    • (1996) J Chemometrics , vol.10 , pp. 95-105
    • Norinder, U.1
  • 10
    • 0000120265 scopus 로고    scopus 로고
    • All-orientation search and all-placement search in comparative molecular field analysis
    • Wang R, Gao Y, Liu L, Lai L. All-orientation search and all-placement search in comparative molecular field analysis. J Mol Model 1998, 4:276-283.
    • (1998) J Mol Model , vol.4 , pp. 276-283
    • Wang, R.1    Gao, Y.2    Liu, L.3    Lai, L.4
  • 11
    • 58149335322 scopus 로고    scopus 로고
    • Glycogen synthase kinase-3 inhibition by 3-anilino-4-phenylmaleimides: insights from 3D-QSAR and docking
    • Prasanna S, Daga PR, Xie A, Doerksen RJ. Glycogen synthase kinase-3 inhibition by 3-anilino-4-phenylmaleimides: insights from 3D-QSAR and docking. J Comput Aided Mol Des 2009, 23:113-127.
    • (2009) J Comput Aided Mol Des , vol.23 , pp. 113-127
    • Prasanna, S.1    Daga, P.R.2    Xie, A.3    Doerksen, R.J.4
  • 12
    • 58849119459 scopus 로고    scopus 로고
    • CoMFA and CoMSIA studies on thiazolidin-4-one as anti-HIV-1 agents
    • Murugesan V, Prabhakar YS, Katti SB. CoMFA and CoMSIA studies on thiazolidin-4-one as anti-HIV-1 agents. J Mol Graph Model 2009, 27:735-743.
    • (2009) J Mol Graph Model , vol.27 , pp. 735-743
    • Murugesan, V.1    Prabhakar, Y.S.2    Katti, S.B.3
  • 13
    • 39449130206 scopus 로고    scopus 로고
    • 3D QSAR and molecular docking studies of benzimidazole derivatives as hepatitis C virus NS58 polymerase inhibitors
    • Patel PD, Patel MR, Kaushik-Basu N, Talele TT. 3D QSAR and molecular docking studies of benzimidazole derivatives as hepatitis C virus NS58 polymerase inhibitors. J Chem Inf Model 2008, 48:42-55.
    • (2008) J Chem Inf Model , vol.48 , pp. 42-55
    • Patel, P.D.1    Patel, M.R.2    Kaushik-Basu, N.3    Talele, T.T.4
  • 14
    • 33646109826 scopus 로고    scopus 로고
    • Structure-based optimization of azole antifungal agents by CoMFA, CoMSIA, and molecular docking
    • Sheng C, Zhang W, Ji H, Zhang M, Song Y, Xu H, Zhu J, Miao Z, Jiang Q, Yao J, et al. Structure-based optimization of azole antifungal agents by CoMFA, CoMSIA, and molecular docking. J Med Chem 2006, 49:2512-2525.
    • (2006) J Med Chem , vol.49 , pp. 2512-2525
    • Sheng, C.1    Zhang, W.2    Ji, H.3    Zhang, M.4    Song, Y.5    Xu, H.6    Zhu, J.7    Miao, Z.8    Jiang, Q.9    Yao, J.10
  • 15
    • 44449109653 scopus 로고    scopus 로고
    • Structural basis for selective inhibition of trypanosomatid glyceraldehyde-3-phosphate dehydrogenase: molecular docking and 3D QSAR studies
    • Guido RVC, Oliva G, Montanari CA, Andricopulo AD. Structural basis for selective inhibition of trypanosomatid glyceraldehyde-3-phosphate dehydrogenase: molecular docking and 3D QSAR studies. J Chem Inf Model 2008, 48:918-929.
    • (2008) J Chem Inf Model , vol.48 , pp. 918-929
    • Guido, R.V.C.1    Oliva, G.2    Montanari, C.A.3    Andricopulo, A.D.4
  • 17
    • 44249128682 scopus 로고    scopus 로고
    • A ligand's-eye view of protein binding
    • Clark RD. A ligand's-eye view of protein binding. J Comput Aided Mol Des 2008, 22:507-521.
    • (2008) J Comput Aided Mol Des , vol.22 , pp. 507-521
    • Clark, R.D.1
  • 18
    • 34247343346 scopus 로고    scopus 로고
    • Surflex-Dock 2.1: robust performance from ligand energetic modeling, ring flexibility, and knowledge-based search
    • Jain AN. Surflex-Dock 2.1: robust performance from ligand energetic modeling, ring flexibility, and knowledge-based search. J Comput Aided Mol Des 2007, 21:281-306.
    • (2007) J Comput Aided Mol Des , vol.21 , pp. 281-306
    • Jain, A.N.1
  • 19
    • 0242577782 scopus 로고    scopus 로고
    • CoMFA and docking study of novel estrogen receptor subtype selective ligands
    • Wolohan P, Reichert DE. CoMFA and docking study of novel estrogen receptor subtype selective ligands. J Comput Aided Mol Des 2003, 17:313-328.
    • (2003) J Comput Aided Mol Des , vol.17 , pp. 313-328
    • Wolohan, P.1    Reichert, D.E.2
  • 20
    • 33750991346 scopus 로고    scopus 로고
    • Benchmarking sets for molecular docking
    • Huang N, Shoichet BK, Irwin JJ. Benchmarking sets for molecular docking. J Med Chem 2006, 49:6789-6801.
    • (2006) J Med Chem , vol.49 , pp. 6789-6801
    • Huang, N.1    Shoichet, B.K.2    Irwin, J.J.3
  • 21
    • 0029000922 scopus 로고
    • Prediction of drug binding affinities by comparative binding energy analysis
    • Ortiz AR, Pisabarro MT, Gago F, Wade RC. Prediction of drug binding affinities by comparative binding energy analysis. J Med Chem 1995, 38:2681-2691.
    • (1995) J Med Chem , vol.38 , pp. 2681-2691
    • Ortiz, A.R.1    Pisabarro, M.T.2    Gago, F.3    Wade, R.C.4
  • 22
    • 41349090342 scopus 로고    scopus 로고
    • Can we use docking and scoring for hit-to-lead optimization?
    • Enyedy IJ, Egan WJ. Can we use docking and scoring for hit-to-lead optimization? J Comput Aided Mol Des 2008, 22:161-168.
    • (2008) J Comput Aided Mol Des , vol.22 , pp. 161-168
    • Enyedy, I.J.1    Egan, W.J.2
  • 23
    • 34547440762 scopus 로고    scopus 로고
    • Whither combine? New opportunities for receptor-based QSAR
    • Lushington GH, Guo J-X, Wang JL. Whither combine? New opportunities for receptor-based QSAR. Curr Med Chem 2007, 14:1863-1877.
    • (2007) Curr Med Chem , vol.14 , pp. 1863-1877
    • Lushington, G.H.1    Guo, J.-X.2    Wang, J.L.3


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.