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CoMFA and CoMSIA studies on HIV-1 attachment inhibitors.
Eur J Med Chem. 2010 May; 45(5):1792-8.EJ

Abstract

A series of human immunodeficiency virus type 1 (HIV-1) attachment inhibitors were subjected to ligand-based three-dimensional quantitative structure-activity relationship (3D-QSAR) studies using the comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) approaches. The CoMFA model yielded satisfactory statistical data with the cross-validated q2 value of 0.589 and the non-cross-validated r2 value of 0.963. The cross-validated q2 value of CoMSIA Model was 0.621 and the non-cross-validated r2 value was 0.972. From the cross-validated results, it can be seen that the CoMSIA model has a better predictive ability than CoMFA model. Based on the above results, the CoMFA and CoMSIA analyses can be used in the design of more potent HIV-1 attachment inhibitors.

Authors+Show Affiliations

College of Chemistry and Chemical Engineering, Lanzhou University, Lanzhou 730000, Gansu, PR China. larvap07@gmail.comNo affiliation info availableNo affiliation info available

Pub Type(s)

Journal Article
Research Support, Non-U.S. Gov't

Language

eng

PubMed ID

20149491

Citation

Lu, Peng, et al. "CoMFA and CoMSIA Studies On HIV-1 Attachment Inhibitors." European Journal of Medicinal Chemistry, vol. 45, no. 5, 2010, pp. 1792-8.
Lu P, Wei X, Zhang R. CoMFA and CoMSIA studies on HIV-1 attachment inhibitors. Eur J Med Chem. 2010;45(5):1792-8.
Lu, P., Wei, X., & Zhang, R. (2010). CoMFA and CoMSIA studies on HIV-1 attachment inhibitors. European Journal of Medicinal Chemistry, 45(5), 1792-8. https://doi.org/10.1016/j.ejmech.2010.01.011
Lu P, Wei X, Zhang R. CoMFA and CoMSIA Studies On HIV-1 Attachment Inhibitors. Eur J Med Chem. 2010;45(5):1792-8. PubMed PMID: 20149491.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - CoMFA and CoMSIA studies on HIV-1 attachment inhibitors. AU - Lu,Peng, AU - Wei,Xia, AU - Zhang,Ruisheng, Y1 - 2010/01/28/ PY - 2009/08/04/received PY - 2010/01/06/accepted PY - 2010/2/13/entrez PY - 2010/2/13/pubmed PY - 2010/6/22/medline SP - 1792 EP - 8 JF - European journal of medicinal chemistry JO - Eur J Med Chem VL - 45 IS - 5 N2 - A series of human immunodeficiency virus type 1 (HIV-1) attachment inhibitors were subjected to ligand-based three-dimensional quantitative structure-activity relationship (3D-QSAR) studies using the comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) approaches. The CoMFA model yielded satisfactory statistical data with the cross-validated q2 value of 0.589 and the non-cross-validated r2 value of 0.963. The cross-validated q2 value of CoMSIA Model was 0.621 and the non-cross-validated r2 value was 0.972. From the cross-validated results, it can be seen that the CoMSIA model has a better predictive ability than CoMFA model. Based on the above results, the CoMFA and CoMSIA analyses can be used in the design of more potent HIV-1 attachment inhibitors. SN - 1768-3254 UR - https://www.unboundmedicine.com/medline/citation/20149491/CoMFA_and_CoMSIA_studies_on_HIV_1_attachment_inhibitors_ L2 - https://linkinghub.elsevier.com/retrieve/pii/S0223-5234(10)00055-3 DB - PRIME DP - Unbound Medicine ER -