Reviewed by Susan Boyd
Inte:Ligand is a relative newcomer to the software market, but Thierry Langer who heads the company will be well known to many pharmacophore affectionados through his extensive research in this area.
iLib Diverse is a program which can suggest novel structures for synthesis, according to synthetic and parametric considerations. Compounds are built from an extensive fragment set supplied with the program, and users can augment this with their own structures as required. The various reactive sites are flagged and fragments are combined using a Monte Carlo algorithm to create novel structures. Careful selection of fragments can derive highly focused virtual compound sets.
Numerous pre-defined parametric filter sets are defined to aid selection of compounds of interest, including those for oral bioavailability, lead-likeness, blood-brain barrier penetration and drug-likeness, or users can define custom filters using the various properties which can be computed.
The GUI simplifies use of the software, and molecules can be output as smiles or SD format. The SD format files can already contain 3D coordinates generated with the optionally bundled and seamlessly integrated high quality 3D structure generator CORINA by Molecular Networks.
iLib Diverse is mainly provided as a tool to derive a series of novel, interesting structures that can be further explored in silico for rational drug design. Inte:Ligand’s LigandScout methodology for structure-based pharmacophore analysis is one such way molecules can be further refined.
iLib Diverse runs under Windows, Linux, Solaris, AIX and Iris. For further information on iLib Diverse and other products from Inte:Ligand, contact the UK agent, CompChem Solutions.