Skip to main page content
U.S. flag

An official website of the United States government

Dot gov

The .gov means it’s official.
Federal government websites often end in .gov or .mil. Before sharing sensitive information, make sure you’re on a federal government site.

Https

The site is secure.
The https:// ensures that you are connecting to the official website and that any information you provide is encrypted and transmitted securely.

Access keys NCBI Homepage MyNCBI Homepage Main Content Main Navigation
. 2010 Dec;16(12):1833-43.
doi: 10.1007/s00894-010-0683-y. Epub 2010 Mar 11.

Using protein-ligand docking to assess the chemical tractability of inhibiting a protein target

Richard A Ward  1
Affiliations

Using protein-ligand docking to assess the chemical tractability of inhibiting a protein target

Richard A Ward. J Mol Model. 2010 Dec.

Abstract

Assessing the difficulty of inhibiting a specific protein by a small molecule can be highly valuable in risk-assessment and prioritization of a new target. In particular, when the disease linkage for a number of targets is broadly similar, being able to identify the most tractable can have a significant impact on informing target selection. With an increasing focus against new and novel protein classes, being able to assess the most likely targets to yield lead-like chemical start points can guide the selection and the lead-generation strategy implemented. This study exploits protein-ligand docking studies on published protein x-ray crystal structures to provide guidance on the feasibility of identifying small molecule inhibitors against a range of targets.

PubMed Disclaimer

Similar articles

See all similar articles

Cited by

  • Prioritizing multiple therapeutic targets in parallel using automated DNA-encoded library screening.
    Machutta CA, Kollmann CS, Lind KE, Bai X, Chan PF, Huang J, Ballell L, Belyanskaya S, Besra GS, Barros-Aguirre D, Bates RH, Centrella PA, Chang SS, Chai J, Choudhry AE, Coffin A, Davie CP, Deng H, Deng J, Ding Y, Dodson JW, Fosbenner DT, Gao EN, Graham TL, Graybill TL, Ingraham K, Johnson WP, King BW, Kwiatkowski CR, Lelièvre J, Li Y, Liu X, Lu Q, Lehr R, Mendoza-Losana A, Martin J, McCloskey L, McCormick P, O'Keefe HP, O'Keeffe T, Pao C, Phelps CB, Qi H, Rafferty K, Scavello GS, Steiginga MS, Sundersingh FS, Sweitzer SM, Szewczuk LM, Taylor A, Toh MF, Wang J, Wang M, Wilkins DJ, Xia B, Yao G, Zhang J, Zhou J, Donahue CP, Messer JA, Holmes D, Arico-Muendel CC, Pope AJ, Gross JW, Evindar G. Machutta CA, et al. Nat Commun. 2017 Jul 17;8:16081. doi: 10.1038/ncomms16081. Nat Commun. 2017. PMID: 28714473 Free PMC article.

References

    1. Drug Discov Today. 2005 Dec;10(23-24):1675-82 - PubMed
    1. Bioinformatics. 2006 Jun 1;22(11):1335-42 - PubMed
    1. Drug Discov Today. 2003 Oct 1;8(19):876-7 - PubMed
    1. Nucleic Acids Res. 2000 Jan 1;28(1):235-42 - PubMed
    1. Trends Biotechnol. 2001 Oct;19(10 Suppl):S67-71 - PubMed

LinkOut - more resources