Skip NavigationSkip to Content
Return Return to Search Results

Exploration of Ultralarge Compound Collections for Drug Discovery

  1. Author:
    Warr, Wendy A [ORCID]
    Nicklaus,Marc [ORCID]
    Nicolaou, Christos A [ORCID]
    Rarey, Matthias [ORCID]

  2. Author Address

    Wendy Warr & Associates, 6 Berwick Court, Holmes Chapel, Crewe, Cheshire CW4 7HZ, United Kingdom., NCI, NIH, CADD Group, NCI-Frederick, Frederick, Maryland 21702, United States., Discovery Chemistry, Lilly Research Laboratories, Eli Lilly and Company, Indianapolis, Indiana 46285, United States., Universit 228;t Hamburg, ZBH Center for Bioinformatics, 20146 Hamburg, Germany.,
    1. Year: 2022
    2. Date: Apr 14
    3. Epub Date: 2022 04 14
  2. Journal: Journal of Chemical Information and Modeling
  4. Type of Article: Article
  1. Abstract:

    Designing new medicines more cheaply and quickly is tightly linked to the quest of exploring chemical space more widely and efficiently. Chemical space is monumentally large, but recent advances in computer software and hardware have enabled researchers to navigate virtual chemical spaces containing billions of chemical structures. This review specifically concerns collections of many millions or even billions of enumerated chemical structures as well as even larger chemical spaces that are not fully enumerated. We present examples of chemical libraries and spaces and the means used to construct them, and we discuss new technologies for searching huge libraries and for searching combinatorially in chemical space. We also cover space navigation techniques and consider new approaches to de novo drug design and the impact of the "autonomous laboratory" on synthesis of designed compounds. Finally, we summarize some other challenges and opportunities for the future.

    See More

  1. Keywords:

External Sources

  1. View Full Text
  2. DOI: 10.1021/acs.jcim.2c00224
  3. PMID: 35421301

Library Notes

  1. Fiscal Year: FY2021-2022
NCI at Frederick

You are leaving a government website.

This external link provides additional information that is consistent with the intended purpose of this site. The government cannot attest to the accuracy of a non-federal site.

Linking to a non-federal site does not constitute an endorsement by this institution or any of its employees of the sponsors or the information and products presented on the site. You will be subject to the destination site's privacy policy when you follow the link.

ContinueCancel