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Fragment Libraries

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Fragment libraries

Efficient fragment library designs for crystallographic screening. See the presentation and flyer.

Electrostatic diversity generated by systematic enumeration of polar atom constellations Best shape diverse cores derived from fragments and lead-like molecules in the Protein Data Bank Elaboration of compounds classes subject to physical and chemical attributes that optimize binding potential Cross-check of design versus known fragment hits and substructures in lead-like molecules Available compounds Designed to allow an initial fragment screen in a single synchrotron shift

Ask about focused scaffold library designs for chemical screening or for help in evaluating fragment libraries.

SDsearch and PDBdock

The SDsearch software is used to search small molecule libraries for protein screening compounds.

Contains filters for chemical properties and chemical substructures Allows compound design by scaffold hopping with multi-conformer docking into protein target sites Applications include the selection of compounds for crystallographic fragment screening libraries, the design of focused scaffold screening libraries and fragment growth using docking

The PDBdock utility may be used to automatically superimpose the ligand binding sites of multiple closely related cocrystal structures.

Download SDsearch 5.0 and PDBdock 1.0 for Windows (3.4MB Zipped FBLDApps5 folder) Documentation including installation instructions SDsearch and PDBdock are freely available to academic users, see the terms and conditions

SDsearch and PDBdock were written by John Badger.

Complementary software and major chemical suppliers

• MIFit from Google Code

• OpenBabel from SourceForge

• ChemFileBrowser from Hyleos

• Chembridge, Maybridge,   Enamine and Life Chemicals provide searchable SD files of available chemicals

Copyright: DeltaG Technologies, 2009-2011