ilib diverse

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.
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