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Journal of Enzyme Inhibition and Medicinal Chemistry Volume 24, 2009 - Issue 1
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Research Article

Predictive QSAR modeling of CCR5 antagonist piperidine derivatives using chemometric tools

Kunal Roy Division of Medicinal and Pharmaceutical Chemistry, Drug Theoretics and Cheminformatics Lab, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700 032, IndiaCorrespondence[email protected]
&
Asim Sattwa Mandal Division of Medicinal and Pharmaceutical Chemistry, Drug Theoretics and Cheminformatics Lab, Department of Pharmaceutical Technology, Jadavpur University, Kolkata 700 032, India
Pages 205-223 | Received 19 Dec 2007, Accepted 07 Feb 2008, Published online: 20 Oct 2008

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William M. Neal, Pankaj Pandey, Shabana I. Khan, Ikhlas A. Khan & Amar G. Chittiboyina. (2023) Machine learning and traditional QSAR modeling methods: a case study of known PXR activators. Journal of Biomolecular Structure and Dynamics 0:0, pages 1-15.
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Ying Cui, Qinggang Chen, Yaxiao Li & Ling Tang. (2016) A new model of flavonoids affinity towards P-glycoprotein: genetic algorithm-support vector machine with features selected by a modified particle swarm optimization algorithm. Archives of Pharmacal Research 40:2, pages 214-230.
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Veerasamy Ravichandran, Krishnamoorthy Venkateskumar, Sivadasan Shalini & Rajak Harish. (2016) Exploring the structure–activity relationship of oxazolidinones as HIV-1 protease inhibitors—QSAR and pharmacophore modelling studies. Chemometrics and Intelligent Laboratory Systems 154, pages 52-61.
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Ming Hao, Shuwei Zhang & Jieshan Qiu. (2012) Toward the Prediction of FBPase Inhibitory Activity Using Chemoinformatic Methods. International Journal of Molecular Sciences 13:6, pages 7015-7037.
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Alejandro Speck-Planche & Valeria V. Kleandrova. (2011) In silico design of multi-target inhibitors for C–C chemokine receptors using substructural descriptors. Molecular Diversity 16:1, pages 183-191.
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Ming Hao, Xiaole Zhang, Hong Ren, Yan Li, Shuwei Zhang, Fang Luo, Mingjuan Ji, Guohui Li & Ling Yang. (2011) In Silico Identification of Structure Requirement for Novel Thiazole and Oxazole Derivatives as Potent Fructose 1,6-Bisphosphatase Inhibitors. International Journal of Molecular Sciences 12:11, pages 8161-8180.
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Isela García, Yagamare Fall, Xerardo García-Mera & Francisco Prado-Prado. (2011) Theoretical study of GSK−3α: neural networks QSAR studies for the design of new inhibitors using 2D descriptors. Molecular Diversity 15:4, pages 947-955.
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Ming Hao, Yan Li, Yonghua Wang & Shuwei Zhang. (2011) Prediction of P2Y12 antagonists using a novel genetic algorithm-support vector machine coupled approach. Analytica Chimica Acta 690:1, pages 53-63.
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Veerasamy Ravichandran, Sivadasan Shalini, Karupiah Sundram & Arumugam Dhanaraj Sokkalingam. (2010) QSAR study of substituted 1,3,4-oxadiazole naphthyridines as HIV-1 integrase inhibitors. European Journal of Medicinal Chemistry 45:7, pages 2791-2797.
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Humberto González-Díaz, María A. Dea-Ayuela, Lázaro G. Pérez-Montoto, Francisco J. Prado-Prado, Guillermín Agüero-Chapín, Francisco Bolas-Fernández, Roberto I. Vazquez-Padrón & Florencio M. Ubeira. (2009) QSAR for RNases and theoretic–experimental study of molecular diversity on peptide mass fingerprints of a new Leishmania infantum protein. Molecular Diversity 14:2, pages 349-369.
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Antreas Afantitis, Georgia Melagraki, Haralambos Sarimveis, Panayiotis A. Koutentis, Olga Igglessi-Markopoulou & George Kollias. (2009) A combined LS-SVM & MLR QSAR workflow for predicting the inhibition of CXCR3 receptor by quinazolinone analogs. Molecular Diversity 14:2, pages 225-235.
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