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Title: Efficient 3D database screening for novel HIV-1 IN inhibitors
Authors: Barreca, Maria Letizia
Rao, Angela
De Luca, Laura
Zappalà, Maria
Gurnari, Cristina
Monforte, Pietro
De Clercq, Erik
Van Maele, Bénédicte
Debyser, Zeger
Witvrouw, Myriam
Briggs, James M
Chimirri, Alba # ×
Issue Date: Jul-2004
Series Title: Journal of chemical information and computer sciences vol:44 issue:4 pages:1450-5
Abstract: We describe the use of pharmacophore modeling as an efficient tool in the discovery of novel HIV-1 integrase (IN) inhibitors. A three-dimensional hypothetical model for the binding of diketo acid analogues to the enzyme was built by means of the Catalyst program. Using these models as a query for virtual screening, we found several compounds that contain the specified 3D patterns of chemical functions. Biological testing shows that our strategy was successful in searching for new structural leads as HIV-1 IN inhibitors.
ISSN: 0095-2338
Publication status: published
KU Leuven publication type: IT
Appears in Collections:Laboratory of Virology and Chemotherapy (Rega Institute)
Molecular Virology and Gene Therapy
× corresponding author
# (joint) last author

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