QSAR analysis for heterocyclic antifungals.
作者： Pablo R. Duchowicz , Martín G. Vitale , Eduardo A. Castro , Michael Fernández , Julio Caballero
DOI: 10.1016/J.BMC.2007.01.039
关键词:
摘要: We perform linear regression analyses on 1202 numerical descriptors that encode the various aspects of topological, geometrical and electronic molecular structure with aim achieving best QSAR relationship between antifungal potencies against Candida albicans strain 96 heterocyclic ring derivatives. As a realistic application we employ model found to predict biological activity for 60 non-yet measured compounds.
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sci-hub.se 参考文章(33)
Hugo Kubinyi, Variable Selection in QSAR Studies. II. A Highly Efficient Combination of Systematic Search and Evolution Quantitative Structure-activity Relationships. ,vol. 13, pp. 393- 401 ,(1994) , 10.1002/QSAR.19940130403
Sung-Sau So, Martin Karplus, Evolutionary optimization in quantitative structure-activity relationship: an application of genetic neural networks. Journal of Medicinal Chemistry. ,vol. 39, pp. 1521- 1530 ,(1996) , 10.1021/JM9507035
Milan Randic, Resolution of ambiguities in structure-property studies by use of orthogonal descriptors Journal of Chemical Information and Computer Sciences. ,vol. 31, pp. 311- 320 ,(1991) , 10.1021/CI00002A018
E I Elnima, M U Zubair, A A Al-Badr, Antibacterial and antifungal activities of benzimidazole and benzoxazole derivatives. Antimicrobial Agents and Chemotherapy. ,vol. 19, pp. 29- 32 ,(1981) , 10.1128/AAC.19.1.29
Andrea Tafi, Roberta Costi, Maurizio Botta, Roberto Di Santo, Federico Corelli, Silvio Massa, Andrea Ciacci, Fabrizio Manetti, Marino Artico, Antifungal agents. 10. New derivatives of 1-[(aryl)[4-aryl-1H-pyrrol-3-yl]methyl]-1H-imidazole, synthesis, anti-candida activity, and quantitative structure-analysis relationship studies. Journal of Medicinal Chemistry. ,vol. 45, pp. 2720- 2732 ,(2002) , 10.1021/JM011087H
Jan H. Schuur, Paul Selzer, Johann Gasteiger, The Coding of the Three-Dimensional Structure of Molecules by Molecular Transforms and Its Application to Structure-Spectra Correlations and Studies of Biological Activity Journal of Chemical Information and Computer Sciences. ,vol. 36, pp. 334- 344 ,(1996) , 10.1021/CI950164C
Viviana Consonni, Roberto Todeschini, Manuela Pavan, Paola Gramatica, Structure/Response Correlations and Similarity/Diversity Analysis by GETAWAY Descriptors. 2. Application of the Novel 3D Molecular Descriptors to QSAR/QSPR Studies Journal of Chemical Information and Computer Sciences. ,vol. 42, pp. 693- 705 ,(2002) , 10.1021/CI0155053
Souâd Mghazli, Abderrahim Jaouad, Mohamed Mansour, Didier Villemin, Driss Cherqaoui, Neural networks studies: quantitative structure–activity relationships of antifungal 1-[2-(substituted phenyl)allyl]imidazoles and related compounds Chemosphere. ,vol. 43, pp. 385- 390 ,(2001) , 10.1016/S0045-6535(00)00111-9
İsmail Yalçìn, İlkay Ören, Özlem Temiz, Esin Şener, None, QSARs of some novel isosteric heterocyclics with antifungal activity. Acta Biochimica Polonica. ,vol. 47, pp. 481- 486 ,(2000) , 10.18388/ABP.2000_4028
Pablo R. Duchowicz, Michael Fernández, Julio Caballero, Eduardo A. Castro, Francisco M. Fernández, QSAR for non-nucleoside inhibitors of HIV-1 reverse transcriptase Bioorganic & Medicinal Chemistry. ,vol. 14, pp. 5876- 5889 ,(2006) , 10.1016/J.BMC.2006.05.027