Library Design & Synthesis
With 15 years of experience behind our back our design philosophy centers on high quality lead-like libraries rather than “combinatorial-like” ones. Our screening sets are typically 100 – 300 members per library in order to sample chemical space effectively and provide medicinal chemists with excellent starting points for further optimization. All undesired and reactive functionalities commonly avoided have been banned from ComInnex libraries! Current design focuses on non-flat 3-dimensional templates and libraries that result in screening compounds with more favorable physicochemical properties, higher sp3/sp2 atom ratio, and novel 3-dimensional shapes with built in functionalities. Our compounds can be formatted to meet the Lilly MedChem rules as well as the PAINS and QED filters.
To assist our partner’s early lead follow-up efforts we also supply focused chemical libraries. Rather than selecting diverse substituents our team selects derivatizations that explore the chemical and pharmacophore space around the lead molecule. Additionally, the position of the side chains can also be varied with small libraries that enable simultaneous exploration of the altered binding mode triggered by the new projection vectors.
A challenging but very important process in early phases of drug discovery is the design of novel chemical classes with freedom of operation for optimization. The task can be necessitated by un-optimizable leads, poor ADMET properties of the existing lead, limited IP space around the lead or desire to develop a novel lead starting from known literature. Our creative staff will use novelty information from the literature coupled with its chemistry and medicinal chemistry know how in conjunction with the literature to design new potentially bioisoteric chemo-types.
Technology Enabled Library Examples
Focused Library Design