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Database of Commercially Available Fragments In order to assist in
fragment-based inhibitor design projects, we have compiled a list of
fragments that satisfy “Rule of Three” properties (Congreve et al. (2003) DDT 8, 876-877). Such fragments, when joined together, will therefore
be more likely to satisfy the “Lipinski Rule of 5”. Properties
were calculated using Pipeline PilotTM software (SciTegic, Inc.). All of these
databases can be downloaded as SD files, but structures can also be viewed in
a web browser. Finally, if you prefer to obtain the files on CD directly,
please contact the CPFM (email: Daniel.sem@mu.edu). Rule of Three*: Ø Molecular weight < 300 g/mol Ø Number of hydrogen bond donors < 3 Ø Number of hydrogen bond acceptors < 3 Ø AlogP < 3 * Donors and acceptors are as defined in Pipeline Pilot and described in Veber et al. “Molecular Properties that Influence the Oral Bioavailability of Drug Candidates” (2002) J. Med. Chem. 45, 2615-2623. FRAGMENT DATABASES (27,833 fragments) Aldrich Building Blocks (150) Zipped SD File (Right click, then “save target”) Browse Click here to interactively browse this collection of compounds --------------------------------------------------------- Salor_L (894) Zipped SD File (Right click, then “save target”) Browse Click here to interactively browse this collection of compounds --------------------------------------------------------- Salor_R (4,323) Zipped SD File (Right click, then “save target”) Browse Click here to interactively browse this collection of compounds --------------------------------------------------------- Salor_S (8,664) Zipped SD File (Right click, then “save target”) Browse Click here to interactively browse this collection of compounds --------------------------------------------------------- Sigma Aldrich (13,802) Zipped SD File (Right click, then “save target”) Browse Click here to interactively browse this collection of compounds ---------------------------------------------------------------------------------------------
The CPFM has as part of its mission, the goal of providing tools to help Medicinal Chemists design protein inhibitors more effectively, either as drug leads or as tools for studying protein function. To learn more about the CPFM, visit our website at CPFM .
This work was sponsored in part by Sigma-Aldrich.
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