ilib diverse
High Quality Virtual Compound Libraries
ilib diverse provides a number of features that make this product unique and useful for in-silico drug design. These include:
- 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)
- 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.