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Vascular endothelial growth factor receptor-2 (VEGFR-2) inhibitors: development and validation of predictive 3-D QSAR models through extensive ligand- and structure-based approaches.
Rome Center for Molecular Design, Dipartimento di Chimica e Tecnologie del Farmaco, Sapienza Universita ` di Roma, P. le A. Moro 5, 00185 Rome, Italy; Magma Dynamics srl, Dipartimento di Chimica e Tecnologie del Farmaco, Sapienza Universita ` di Roma, P. le A. Moro 5, 00185 Rome, Italy.
Rome Center for Molecular Design, Dipartimento di Chimica e Tecnologie del Farmaco, Sapienza Universita ` di Roma, P. le A. Moro 5, 00185 Rome, Italy; Department of Biochemistry and Molecular Biophysics, Washington University in St. Louis School of Medicine, 700 South Euclid Avenue, St. Louis, MO 63110, USA.ORCID iD: 0000-0002-4831-3423
Rome Center for Molecular Design, Dipartimento di Chimica e Tecnologie del Farmaco, Sapienza Universita ` di Roma, P. le A. Moro 5, 00185 Rome, Italy.
Department of Biochemistry and Molecular Biophysics, Washington University in St. Louis School of Medicine, 700 South Euclid Avenue, St. Louis, MO 63110, USA.
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2015 (English)In: Journal of Computer-Aided Molecular Design, ISSN 0920-654X, E-ISSN 1573-4951, Vol. 29, no 8, 757-76 p.Article in journal (Refereed) Published
Abstract [en]

Vascular endothelial growth factor receptor-2, (VEGFR-2), is a key element in angiogenesis, the process by which new blood vessels are formed, and is thus an important pharmaceutical target. Here, 3-D quantitative structure-activity relationship (3-D QSAR) were used to build a quantitative screening and pharmacophore model of the VEGFR-2 receptors for design of inhibitors with improved activities. Most of available experimental data information has been used as training set to derive optimized and fully cross-validated eight mono-probe and a multi-probe quantitative models. Notable is the use of 262 molecules, aligned following both structure-based and ligand-based protocols, as external test set confirming the 3-D QSAR models' predictive capability and their usefulness in design new VEGFR-2 inhibitors. From a survey on literature, this is the first generation of a wide-ranging computational medicinal chemistry application on VEGFR2 inhibitors.

Place, publisher, year, edition, pages
2015. Vol. 29, no 8, 757-76 p.
Keyword [en]
VEGFR-2; 3D QSAR; Structure Based Drug Design; Ligand Based Drug Design; Molecular Docking
National Category
Medicinal Chemistry Chemical Sciences Computer and Information Science
Identifiers
URN: urn:nbn:se:uu:diva-321300DOI: 10.1007/s10822-015-9859-yPubMedID: 26194852OAI: oai:DiVA.org:uu-321300DiVA: diva2:1095257
Available from: 2017-05-12 Created: 2017-05-12 Last updated: 2017-05-12

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