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QSAR study of carboxylic acid derivatives as HIV-1 Integrase inhibitors.
Eur J Med Chem. 2010 Sep; 45(9):3970-80.EJ

Abstract

QSAR studies have been carried out on carboxylic acid derivatives as HIV-1 Integrase inhibitors using 3D-MoRSE (3D-Molecular Representation of Structure based on Electron diffraction) descriptors. The stepwise multiple linear regression (stepwise-MLR) and replacement method (RM) methods are used to select descriptors which are responsible for the inhibitory activity of these compounds. Mathematical models are obtained by support vector machine (SVM), back-propagation neural networks (BPNN) and multiple linear regression (MLR). Leave-one-out, Leave-many-out (7% and 18%) cross-validation and external validation are carried out with the aim of evaluating the predictive ability of the models. The values of their respective squared correlations coefficients are 0.731, 0.664, 0.523 and 0.766, respectively. Our best QSAR model reveals the polarizability, mass as the most influencing atomic properties in the structures of the carboxylic acid derivatives.

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Authors+Show Affiliations

Cheng Z
Chemical Synthesis and Pollution Control Key Laboratory of Sichuan Province, China West Normal University, Nanchong 637002, China.
Zhang Y
No affiliation info available
Fu W
No affiliation info available

MeSH

Carboxylic AcidsDrug DesignHIV IntegraseHIV Integrase InhibitorsInhibitory Concentration 50Linear ModelsQuantitative Structure-Activity Relationship

Pub Type(s)

Journal Article

Language

eng

PubMed ID

20561721

Citation

Cheng, Zhengjun, et al. "QSAR Study of Carboxylic Acid Derivatives as HIV-1 Integrase Inhibitors." European Journal of Medicinal Chemistry, vol. 45, no. 9, 2010, pp. 3970-80.
Cheng Z, Zhang Y, Fu W. QSAR study of carboxylic acid derivatives as HIV-1 Integrase inhibitors. Eur J Med Chem. 2010;45(9):3970-80.
Cheng, Z., Zhang, Y., & Fu, W. (2010). QSAR study of carboxylic acid derivatives as HIV-1 Integrase inhibitors. European Journal of Medicinal Chemistry, 45(9), 3970-80. https://doi.org/10.1016/j.ejmech.2010.05.052
Cheng Z, Zhang Y, Fu W. QSAR Study of Carboxylic Acid Derivatives as HIV-1 Integrase Inhibitors. Eur J Med Chem. 2010;45(9):3970-80. PubMed PMID: 20561721.
* Article titles in AMA citation format should be in sentence-case
TY - JOUR T1 - QSAR study of carboxylic acid derivatives as HIV-1 Integrase inhibitors. AU - Cheng,Zhengjun, AU - Zhang,Yuntao, AU - Fu,Weizhong, Y1 - 2010/06/01/ PY - 2010/02/02/received PY - 2010/05/24/revised PY - 2010/05/25/accepted PY - 2010/6/22/entrez PY - 2010/6/22/pubmed PY - 2010/12/14/medline SP - 3970 EP - 80 JF - European journal of medicinal chemistry JO - Eur J Med Chem VL - 45 IS - 9 N2 - QSAR studies have been carried out on carboxylic acid derivatives as HIV-1 Integrase inhibitors using 3D-MoRSE (3D-Molecular Representation of Structure based on Electron diffraction) descriptors. The stepwise multiple linear regression (stepwise-MLR) and replacement method (RM) methods are used to select descriptors which are responsible for the inhibitory activity of these compounds. Mathematical models are obtained by support vector machine (SVM), back-propagation neural networks (BPNN) and multiple linear regression (MLR). Leave-one-out, Leave-many-out (7% and 18%) cross-validation and external validation are carried out with the aim of evaluating the predictive ability of the models. The values of their respective squared correlations coefficients are 0.731, 0.664, 0.523 and 0.766, respectively. Our best QSAR model reveals the polarizability, mass as the most influencing atomic properties in the structures of the carboxylic acid derivatives. SN - 1768-3254 UR - https://www.unboundmedicine.com/medline/citation/20561721/QSAR_study_of_carboxylic_acid_derivatives_as_HIV_1_Integrase_inhibitors_ L2 - https://linkinghub.elsevier.com/retrieve/pii/S0223-5234(10)00392-2 DB - PRIME DP - Unbound Medicine ER -