Header menu link for other important links
X
Identification of potential inhibitors based on compound proposal contest: Tyrosine-protein kinase Yes as a target
, Chandrasekaran Ramakrishnan
Published in Nature Publishing Group
2015
PMID: 26607293
Volume: 5
   
Abstract
A search of broader range of chemical space is important for drug discovery. Different methods of computer-aided drug discovery (CADD) are known to propose compounds in different chemical spaces as hit molecules for the same target protein. This study aimed at using multiple CADD methods through open innovation to achieve a level of hit molecule diversity that is not achievable with any particular single method. We held a compound proposal contest, in which multiple research groups participated and predicted inhibitors of tyrosine-protein kinase Yes. This showed whether collective knowledge based on individual approaches helped to obtain hit compounds from a broad range of chemical space and whether the contest-based approach was effective.
About the journal
JournalScientific Reports
PublisherNature Publishing Group
ISSN20452322
Open AccessNo
Concepts (17)
  •  related image
    PROTEIN KINASE INHIBITOR
  •  related image
    PROTEIN KINASE YES
  •  related image
    Protein tyrosine kinase
  •  related image
    YES1 PROTEIN, HUMAN
  •  related image
    Antagonists and inhibitors
  •  related image
    Chemistry
  •  related image
    Human
  •  related image
    Metabolism
  •  related image
    Preclinical study
  •  related image
    Principal component analysis
  •  related image
    Reproducibility
  •  related image
    Drug evaluation, preclinical
  •  related image
    Humans
  •  related image
    PROTEIN KINASE INHIBITORS
  •  related image
    PROTO-ONCOGENE PROTEINS C-YES
  •  related image
    Reproducibility of results
  •  related image
    SRC-FAMILY KINASES