Features

ilib diverse provides a number of features that make this product unique and useful for in-silico drug design:

• 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 capabilities. Pre-defined filters include:

  • Oral bio-availability (Veber, Fichert, Lipinski 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
  • Molecular weight
  • 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 occurrences (nitrogen, oxygen, halogens)

• Graphical user interface. ilib diverse comes with a graphical user interface, which is easy to learn and was designed for a fast, round-tripping library design process (see also screenshots).

• 3D structures by CORINA. Seamless integration of the 3D structure generator CORINA by Molecular Networks is optionally available.

• Fast. Up to 15,000 compounds can be generated per minute on a standard PC depending on filter settings.

• Flexible. Fragments and filter settings can be fully customized and saved, including the adjustment of probability weights and combinatorial constraints.

• Open. By exporting libraries in SMILES or SDF file format, the generated molecules can be used in most existing drug discovery software packages.