BioSolveIT GmbH - Datasets

No matter how big your in-house library and no matter how many compounds you acquire to add to it, it will only be a tiny fraction of what your chemists are capable of synthesizing.

KnowledgeSpace

Fragments + Reactions = 12,000,000,000 Synthesizable(!) Compounds

Now you have the possibility of searching incredibly large numbers of molecules in a sensible way: Compounds you find can actually be made! Search our new, free KnowledgeSpace – within just minutes!

The KnowledgeSpace (Version 1.0) has been compiled based on 82 synthesis protocols from the literature. Some are target-specific (GPCRs, proteases, kinases, ...), and some are purely chemistry-driven. Altogether they cover 10,879 unique fragments and comprise about 12,000,000,000 virtual products.

The KnowledgeSpace has been tested to retrieve known drugs and drug like molecules. See the details of some work in recent presentations which used FTrees-FS and FlexNovo.

The KnowledgeSpace is ready to use for FTrees-FS and FlexNovo searches. It can be easily uploaded into related Pipeline Pilot and KNIME^® components.

BRICS

Fragments from Drugs + Sensible Chemistry = Novel Lead Ideas

The free BRICS Fragment Spaces consist of a representation of chemical environments for the generation and recombination of fragments based on a comprehensive and easily adaptable set of rules. BRICS has been generated from known actives and make use of distinguished chemistry rules. They comprise virtually unlimited numbers of compounds and are ready to use for FTrees and FlexNovo applications. BRICS has been carefully designed by Jörg Degen and colleagues and is covered in a recent ChemMedChem publication. The download is available free of charge at the Center for Bioinformatics of the University of Hamburg.

ReCore

For the ReCore software we have generated a fragment database compiled on the basis of the Lead Like subset of the ZINC database. These molecules have been shredded for use as a 3D-fragment repository in ReCore scaffold replacement experiments. Obtain a free copy of this database here.

Additionally and exclusively for license holders of the CSD (Cambridge Structural Database) we compiled a high-quality fragment database on the basis of the crystal structures. The CSD-based ReCore-index has given the highest quality results for rescaffolding according to the original authors.

Last modified Friday, 03. Feb 2012 19:40 CET by WebMaster