ilib:diverse
High Quality Virtual Compound Libraries
ilib:diverse is a comprehensive, fragment-based combinatorial chemistry platform designed to streamline the creation of high-quality compound libraries. It utilizes intelligent algorithms to help researchers build, filter, and refine virtual collections with a focus on chemical diversity and drug-likeness.
Novel heuristics allow to intuitive design of molecule libraries that reflect your imagination of the chemical space you need for your current drug development projects. It is suitable for rational lead structure discovery in a fast and efficient way.
Customized Drug Libraries
Compounds 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 and fast, automated lead structure modification. Results make sense from a chemical point of view, are highly diverse and show high drug-likeness
- Extensive filtering functions (ADME/Tox)
- Fast & efficient
- Enables fast round-tripping (library revisions after reviewing results)
Citation for ilib:diverse:
Methodolgy and algorithms are described in the following reference (please use this to cite ilib:diverse):
- G. Wolber and T. Langer. CombiGen: A novel software package for the rapid generation of virtual combinatorial libraries. In H.-D. Höltje and W. Sippl, editors, Rational approaches to drug design, pp 390-399. Prous Science, 2000.
- Available from Inte:Ligand GmbH, Austria.
Successful Applications:
Guillon, R., Rahimova, R., Egron, D., Rouanet, S., Dumontet, C., Aghajari, N., Jordheim, L.P., Chaloin, L. and Peyrottes, S. Lead optimization and biological evaluation of fragment-based cN-II inhibitors. Eur. J. of Med. Chem., 2019, 168, pp.28-44.
Bretonnet, A.-S.; Jochum, A.; Walker, O.; Krimm, I.; Goekjian, P.; Marcillat, O.; Lancelin, J.-M.; NMR Screening Applied to the Fragment-Based Generation of Inhibitors of Creatine Kinase Exploiting a New Interaction Proximate to the ATP Binding SiteJ. Med. Chem.; 2007; 50(8); 1865-1875.
DOI: 10.1021/jm061460r