High Quality Virtual Compound Libraries
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 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 on the one hand and fast, automated lead structure modification on the other hand. Monte Carlo techniques guarantee good structural diversity in both cases. (see also Science & Technology)
Advanced Filtering Capabilities
Generated compounds can be filtered according to a variety of chemical filters including minimum and maximum occurrence of chemical features, molecular weight ranges, clogP, topological polar surface area, rotatable bonds, number of rings and occurence of specific atom types. Synthetic accessability is addressed by applying a set of reactivity filters to the resulting compounds. (see also Features and Workflow)
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Recent successful applications:
- 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.