NIAID ChemDB

Since 1989, the ChemDB has been updated with information extracted from peer-reviewed published literature, conference proceedings and patents.{{cite conference |title = 2011 Meeting on U.S. Govt. Chem. Databases & Open Chemistry |vauthors=Rush M, Huffman D, Noble G, Whiting M, Nasr M |date = August 25–26, 2011 |book-title = The NIAID ChemDB HIV/AIDS Database}} Data are compiled on compound structure, chemical properties, biological activity (e.g. targeted protein, IC50, EC50, Cytotoxicity, TI, Ki, and or MIC), and reference details (e.g. Author, Journal).{{cite web | url = http://chemdb.niaid.nih.gov/help/UserGuide.aspx | title = Division of AIDS Anti-HIV/OI/TB Therapeutics Database | work = User Guide | publisher = National Institutes of Health, U.S. Department of Health and Human Services | access-date = 2012-01-24 }}

The ChemDB web interface supports searching of biological, textual and chemical data using Oracle Text, the Accelrys Direct chemical search engine, and ChemAxon’s Marvin tools. These tools allow web users to search the database by comparing the degree of similarity or flexibility match to chemical structures that have either been uploaded or drawn. Additional Boolean searches can be combined with structure search to include other fields on interest, including target organism or Lipinski score. In addition to the publicly available web interface, whole database downloads can be obtained by the scientific research community. The database is used frequently in peer-reviewed scientific research.{{cite journal |vauthors=Hochstein C, Goshorn J, Chang F | title=United States National Library of Medicine Drug Information Portal | journal=Med Ref Serv Q | volume=28| issue=2 | pages=154–163 | year=2009 | pmid=19384716 | doi=10.1080/02763860902816784 | pmc=2760770}}{{cite journal |vauthors=Cheah EL, Heng PW, Chan LW | title=Optimization of supercritical fluid extraction and pressurized liquid extraction of active principles from Magnolis officinalis using the Taguchi design | journal=Sep Purif Technol | volume=71 | issue=3 | pages=293–301 | year=2010 | doi= 10.1016/j.seppur.2009.12.009}}{{cite journal | author=Portugal J | title=Evaluation of molecular descriptors for antitumor drugs with respect to noncovalent binding to DNA and antiproliferative activity | journal=BMC Pharmacol | volume=9| pages=11 | year=2009 | pmid=19758437 | doi=10.1186/1471-2210-9-11 | pmc=2758867 | doi-access=free }}{{cite journal |vauthors=Xiong S, Fan J, Kitazato K | title=The antiviral protein cyanovirin-N: the current state of its production and applications | journal=Appl Microbiol Biotechnol | volume=86 |issue=3 |pages=805–12 | year=2010 | pmid=20162270 | doi=10.1007/s00253-010-2470-1| hdl=10069/25148 | s2cid=35189116 | url=http://naosite.lb.nagasaki-u.ac.jp/dspace/bitstream/10069/25148/1/AMB86_805.pdf | hdl-access=free }}{{cite journal |vauthors=Kremb S, Helfer M, Heller W, Hoffmann D, Wolff H, Kleinschmidt A, Cepok S, Hemmer B, Durner J, Brack-Werner R | title=EASY-HIT: HIV full-replication technology for broad discovery of multiple classes of HIV inhibitors | journal=Antimicrob Agents Chemother | volume=54| issue=12 | pages=5257–68 | year=2010 | pmid=20876377 | doi=10.1128/AAC.00515-10 | pmc=2981278}}{{cite journal |vauthors=Serafin K, Mazur P, Bak A, Laine E, Tchertanov L, Mouscadet JF, Polanski J | title=Ethyl malonate amides: a diketo acid offspring fragment for HIV integrase inhibition | journal=Bioorg Med Chem | volume=19| issue=16 | pages=5000–5 | year=2011 | pmid=21767953 | doi=10.1016/j.bmc.2011.06.054}}{{cite journal |vauthors=Durdagi S, Mavromoustakos T, Papdopoulos MG | title=3D QSAR CoMFA/CoMSIA, molecular docking and molecular dynamics studies of fullerene-based HIV-1 PR inhibitors | journal=Bioorg Med Chem Lett | volume=18| issue=23 | pages=6283–9 | year=2008 | pmid=18951793 | doi=10.1016/j.bmcl.2008.09.107}}{{cite journal |vauthors=Prasanna MD, Vondrasek J, Wlodawer A, Bha TN | title=Application of InChI to Curate, Index, and Query 3-D Structure | journal=Proteins | volume=60 | issue=1 | pages=001–004 | year=2005 | pmid=15861385 | doi=10.1002/prot.20469| s2cid=14294972 }}{{cite journal |vauthors=Sánchez R, Morgado E, Grau R | title=A genetic code Boolean structure. I. The meaning of Boolean deduction

| journal=Bulletin of Mathematical Biology | volume=67 | issue=1

| pages=001–014 | year=2005 | pmid=15691536 | doi=10.1016/j.bulm.2004.05.005| s2cid=10480021

}}{{cite journal | author=Zhang XW | title=Generation of predictive pharmacophore model for SARS-coronavirus main proteinase | journal=Eur J Med Chem | volume=40 | issue=1 | pages=57–62 | year=2005 | pmid=15642409 | pmc=7115589| doi=10.1016/j.ejmech.2004.09.013| doi-access=free }}

Opportunistic pathogens included in this database are:

• SIV
• FIV
• Human cytomegalovirus (HCMV)
• Epstein–Barr virus
• Herpes simplex virus 1
• Herpes simplex virus 2
• Kaposi sarcoma virus
• Hepatitis A virus
• Hepatitis B virus
• Hepatitis C virus
• Mycobacterium spp.
• Pneumocystis carinni
• Cryptococcus spp.
• Candida spp.
• Aspergillus spp.
• Microsporidia
• Toxoplasma gondii
• Cryptosporidium parvum
• Leishmania spp.
• Plasmodium spp.

{{Reflist}}

• NIAID ChemDB [http://chemdb.niaid.nih.gov/]

Category:Medical databases

Category:Chemical databases