Immunological Library
ChemDiv’s Immunological Library contains 7,300 compounds.
Our Immunological Library is a meticulously curated collection of small molecule compounds specifically designed for drug discovery, with a strong focus on immunological targets. Our library is uniquely positioned to streamline the development of novel therapeutics in immunology due to its strategic composition and advanced chemical diversity.
Key Features of the Immunological Library:
Targeted Space: The library encompasses a broad range of crucial immunological targets, including:
● Chemokine receptors, which play pivotal roles in immune cell migration.
● Toll-like receptors, key players in innate immunity.
● P2X7, a purinergic receptor involved in inflammation and cell death.
● PD-1/PD-L1, critical checkpoints in immune response regulation.
● Arginase, an enzyme with significant implications in immune regulation and cancer.
● Other diverse immunological targets, further broadening the scope of potential therapeutic applications.
Chemical Diversity and Novelty: The library boasts a diversity score of 0.79, indicating a wide variety of unique chemical structures. It contains 463 unique heterocycles, showcasing its focus on novel chemistry.
Detailed Classification and Richness in Variety:
● Singletones: The library includes 2180 singletones, emphasizing its richness in unique molecular entities.
● Clusters: It features 422 clusters (similarity threshold of 0.5, minimum size of 5), with an average of 13 structures per cluster, highlighting the thoughtful organization and categorization of compounds based on structural similarities.
Advanced Analytical Techniques:
● The library's composition is the result of a sophisticated 2D-clustering procedure, ensuring a comprehensive coverage of the chemical space.
● Isosteric and bioisosteric morphing techniques have been employed, allowing for the exploration of structural analogs and their biological implications.
● Singletones assignment further refines the selection of compounds, ensuring the inclusion of unique and promising molecules.
Medicinal Chemistry-Driven Selection:
● The selection process involved the use of over 100 template designs, guided by medicinal chemistry insights.
● The application of MedChem filters ensures the inclusion of compounds with desirable pharmacokinetic and drug-like properties.
Overall, the Immunological Library stands out as a versatile and comprehensive resource for researchers and pharmaceutical developers, with a focus on discovering innovative drugs that target key elements of the immune system. Its emphasis on chemical diversity, novel chemistry, and sophisticated selection criteria make it an invaluable tool in the pursuit of next-generation immunotherapeutics.