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ilib diverse 1.02

Generation of virtual 3D molecular libraries.

ilib diverse

  • Version:1.02
  • Date Added:11/12/2011 4:52:11 AM
  • License:Others
  • Price:$0
  • Total Downloads:161
  • Last Week Downloads:3
  • Operating System:Windows XP/2000/98

Publisher's description

ilib diverse ilib diverse is a flexible tool for creating libraries of drug-like organic molecules suitable for rational lead structure discovery in a fast and efficient way. Customized Drug LibrariesCompounds are built by combining user-defined Fragments according to state-of-the-art chemical knowledge. Various user-adjustable contraints allow a combinatorial approach providing good structural Diversity on the one hand and fast, automated lead structure modification on the other hand. Monte Carlo techniques guarantee good structural diversity in both cases. Features:Premium Content. ilib diverse ships with an elaborated fragment set suitable for generating drug-like molecules and focused library samples. (see also free sample libraries) Advanced filtering capabilites. Pre-defined filters include: Oral bio-availability (Veber, Fichert, Lipiski rule of 5, Palm) BBB permeability (Murcko, Van de Waterbeemd) Drug-likeness (Ghose, Lee, Mozziconacci, Oprea, Walters & Murcko) Lead-likeness (Oprea) Customized filters can easily be created using the following properties:Number of Atoms, heavy atoms, aromatic atoms Molweight Number of rotatable bonds Number of rings (SSSR) Estimated logP Topological polar surface area (TPSA) Number of H-Bond donors and acceptors Number of Negative and positive ionizable areas Atom occurences (nitrogen, oxygen, halogens)


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