Novel Hit Compounds / IP Expansion
A key element of DDM is the ability to utilize ChemoInformatics to generate novel chemical entities that are biostructural equivalents. This allows for the generation of novel compounds that have significant affinity for a given biological target. This technique is extremely valuable tool for:
- Chemical lead development when limited biological structural information is available.
- Rescuing projects in which the current lead series has fatal physical or physiochemical properties, particularly when combined with our DDM ADMET filters.
- Expansion of intellectual property coverage.
Shown below are some examples of the application of DDM to novel hit compound generation. In each case a new novel ligand for the given biological target was identified and verified within weeks of inception of the project.
|ERK Kinase||KIN 2118, IC50 = 1.2 uM||New Novel Compound Series|
|Mu Opioid Receptor||KIN 2160, Ki = 0.03 uM||Improved PK Profile Verses Lead|
|FLT-3 Kinase||KIN 4104, IC50 = 0.14 uM||New Novel Compound Series|
|Aurora B Kinase||KIN 4064, IC50 = 0.39 uM||New Novel Compound Series|