| advantages of using CoLibri |
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generate Fragment Spaces for ligand- and receptor-based design |
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assemble huge compound collections while removing duplicates |
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design libraries using property prediction and the powerful filtering tools |
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| details |
Library design and handling is among the most important tasks for a virtual screening process. CoLibri is a unique software tool for generating virtual screening libraries. It covers two major areas of interest:
- Compound libraries: the classical domain for virtual screening.
CoLibri can assemble huge compound collections from multiple sources and various input formats into a virtual screening library. CoLibri allows you to remove duplicates assess the distribution of physico-chemical properties of the compounds and make selections/filter based on any property-threshold, molecules name-pattern or presence/absence of a particular substructure motif.
- Fragment libraries: the typical route to de novo design.
CoLibri facilitates basically two routes to arrive at a fragment library, (a) to decompose molecules according to particular substructure-based rules and (b) to assemble collections of multiple combinatorial libraries into a single non-redundant fragment collection. The former approach follows the path of the famous recap-approach by equipping the fragments with linker-atoms and rules that allow building molecules by connecting certain link-types in a sensible manner. The latter approach facilitates the access of gigantic virtual in-house combi-chem spaces.
Furthermore CoLibri permits modification of molecules or fragments using a smarts/smirks-type approach. It facilitates clipping/joining of fragments, splitting of bonds, adding of functional groups and much more. Therefore CoLibri is a convenient toolkit for generating, transforming and general handling of virtual screening libraries.
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| complementary software |
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The output of CoLibri is suitable for classical virtual screening as well as de novo design approaches. CoLibri is most suitable to generate fragment libraries for FlexNovo and FTrees-FS for structure-based and ligand-based de novo design, but also prepares traditional virtual screening libraries for FlexX, FlexS and FTrees (including their various extension modules)
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| status & availability |
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CoLibri version 1.1.4 has been tested at 5 pharma and biotech companies (including Pfizer and Boehringer Ingelheim) which have exploited its utility to fulfill their library design needs. The software is available for the 32 and 64 bit Linux and SGI IRIX platforms from our download center.
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| contact |
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If you need more information or you require help or support using CoLibri, please pose your question in the support center. Alternatively, send us your message or suggestions to CoLibri@BioSolveIT.de.
Your feedback is very valuable and enables us to further develop and improve our software!
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