| 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 fragment based 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. Examples of both types of spaces can be downloaded free of charge here.
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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| recent publications and presentations |
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| complementary software |
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The output of CoLibri is suitable for classical virtual screening as well as fragment based 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 1.3.1 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.
| operating system |
version |
download |
date |
size |
FlexIDGen |
licenses |
support |
| Linux x86 32bit |
1.3.1 |
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09.09.2010 |
6.1 MB |
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| Linux x86 64bit |
1.3.1 |
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09.09.2010 |
4.7 MB |
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| user guide |
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09.09.2010 |
998.1 KB |
also included in the package |
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