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Hsp90 inhibitors, part 1: definition of 3-D QSAutogrid/R models as a tool for virtual screening.
Rome Center for Molecular Design, Dipartimento di Chimica e Tecnologie del Farmaco, Sapienza Università di Roma, P. le A. Moro 5, 00185 Roma, Italy.ORCID iD: 0000-0002-4831-3423
Department of Physics, Sapienza Universita ̀ di Roma, P.le Aldo Moro 5, 00185, Roma, Italy.
Rome Center for Molecular Design, Dipartimento di Chimica e Tecnologie del Farmaco, Sapienza Universita ̀ di Roma, P. le A. Moro 5, 00185 Roma, Italy; Department of Biochemistry and Molecular Biophysics, Washington University in St. Louis School of Medicine, 700 South Euclid Avenue, St. Louis, Missouri 63110, United States.
Rome Center for Molecular Design, Dipartimento di Chimica e Tecnologie del Farmaco, Sapienza Universita ̀ di Roma, P. le A. Moro 5, 00185 Roma, Italy.
2014 (English)In: Journal of Chemical Information and Modeling, ISSN 1549-9596, E-ISSN 1549-960X, Vol. 54, no 3, 956-69 p.Article in journal (Refereed) Published
Abstract [en]

The multichaperone heat shock protein (Hsp) 90 complex mediates the maturation and stability of a variety of oncogenic signaling proteins. For this reason, Hsp90 has emerged as a promising target for anticancer drug development. Herein, we describe a complete computational procedure for building several 3-D QSAR models used as a ligand-based (LB) component of a comprehensive ligand-based (LB) and structure-based (SB) virtual screening (VS) protocol to identify novel molecular scaffolds of Hsp90 inhibitors. By the application of the 3-D QSAutogrid/R method, eight SB PLS 3-D QSAR models were generated, leading to a final multiprobe (MP) 3-D QSAR pharmacophoric model capable of recognizing the most significant chemical features for Hsp90 inhibition. Both the monoprobe and multiprobe models were optimized, cross-validated, and tested against an external test set. The obtained statistical results confirmed the models as robust and predictive to be used in a subsequent VS.

Place, publisher, year, edition, pages
American Chemical Society (ACS), 2014. Vol. 54, no 3, 956-69 p.
Keyword [en]
HSP90, 3D QSAR, Structure Based Drug Design, Molecular Docking
National Category
Medicinal Chemistry Chemical Sciences Computer and Information Science
Identifiers
URN: urn:nbn:se:uu:diva-321302DOI: 10.1021/ci400759tPubMedID: 24564321OAI: oai:DiVA.org:uu-321302DiVA: diva2:1094963
Available from: 2017-05-11 Created: 2017-05-11 Last updated: 2017-05-11

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