HIV-1 Integrase Inhibitor Database

Release 1 |

Release 1 File Series - January 2015

2,786 HIV-1 Integrase (IN) Inhibitors Collected from Literature

A manually built IN inhibitor database based on peer-reviewed scientific publications, comprising 2,786 structures. We tried to collect as much information as possible, including not only the basic data such as formula, name, and references, but also the laboratory that identified or assayed the compound, the in vitro activity, antiviral activity and toxicity, if such data was available.

Because of the wide variety of conditions if not outright inconsistencies in the testing of the in vitro enzymatic activity especially in the early years and the varying level of details described in the publications, the enzymatic activity field had to be divided into many fields. For example, the field named "ThreeP_ACTIVITY_MN" (3'-P(Mn)) contains the inhibitory potency when manganese but not magnesium was used as the metal cofactor and the rest of the assay conditions were not clear due to lack of information in the publication. When the assay conditions were more comprehensively reported, more accurate fields were used. For example, the field "MG_WT_PIC_ST" indicates ST inhibition measured when the assay was done with a pre-integration complex with wild type IN and the metal cofactor was magnesium. Thus, given the combination of different assay conditions, this database contains 20 fields about in vitro enzymatic activity. Most of the collection and curation activity in this version of the database dates to 2010 and earlier. Further updates may or may not happen in the future. The database was created with MDL ISIS/Base 2.5. We have also exported the information to an RDF file.

This database is mostly the creation of Chenzhong Liao while he was a Visiting Fellow at the CADD Group. Dr. Liao is currently professor at the School of Medical Engineering, Hefei University of Technology, Hefei, China; he is also a Guest Researcher at the NCI. The database was used for, and is referenced in, a study about "Novel HIV-1 Integrase Inhibitor Development by Virtual Screening Based on QSAR Models" (submitted).

2,786 HIV-1 IN inhibitors in ISIS/Base format. This is an 8 MB file.


2,786 HIV-1 IN inhibitors in RDF format. This is a 9 MB file.


M. C. Nicklaus

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