Both molecular modeling and cheminformatics techniques are important for the production of chemical libraries. Cresset’s Consulting Services team has the analysis and design experience that is vital for the delivery of successful chemical libraries.
Library Design Service includes:
Diverse Library Designs
Diverse sets of compounds – be they pharmaceutical-sized, lead-like or fragments – are usually created by selecting compounds from a greater pool using some measure of diversity on the pool. The pool could be commercially available compounds (singles or libraries), internal collections or synthetically accessible library space. Often a combination of these sources is used to get the widest possible range of compounds into the final library. In most cases the selection of compounds to include in the diverse library proceeds by using a combination of 2D similarity matrices and property calculations. This is essentially the process used by big pharma to get the most out of their compound screening file.
Knowledge-based Library Designs
Computational input is a critical factor in designing a focused library. Focused libraries are inherently the result of leveraging the designs using existing knowledge. However this knowledge can be applied in different ways. Two clear approaches are common in this space, each with differing factors that dictate the course of the library design workflow.
The technique typically used by compound vendors is to filter their compound collection based on the fit of molecules to activity models that have been developed (e.g. using physical property, pharmacophore or 2D similarity models). The alternative technique, often employed by specialist vendors and bigger discovery organizations, is to design novel scaffolds and substitutions to address specific biological target areas of interest. These include application of structure or ligand based designs targeting protein families or sets of related targets using medicinal chemistry principles.
Cresset’s flexible scientific consulting and contract research solutions are available as: