A kinase-focused compound collection: compilation and screening strategy
| Autor: | Zhan Deng, Jessica E. Friedman, Claudio Chuaqui, Juswinder Singh, Wen-Cherng Lee, Jason Donnelly, Serene Josiah, Dongyu Sun, Donovan N. Chin, Gretchen Hankins, Patrick Cullen, Scott Bowes |
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| Rok vydání: | 2006 |
| Předmět: |
Pharmacology
Models Molecular Virtual screening Combinatorial Chemistry Techniques Computer science High-throughput screening Organic Chemistry Fingerprint (computing) Phosphotransferases Drug Evaluation Preclinical Reproducibility of Results Computational biology Ligands Biochemistry Combinatorial chemistry Identification (information) Inhibitory Concentration 50 Structure-Activity Relationship Drug Discovery Molecular Medicine Inhibitory concentration 50 A kinase Databases Protein |
| Zdroj: | Chemical biologydrug design. 67(6) |
| ISSN: | 1747-0277 |
| Popis: | Lead identification by high-throughput screening of large compound libraries has been supplemented with virtual screening and focused compound libraries. To complement existing approaches for lead identification at Biogen Idec, a kinase-focused compound collection was designed, developed and validated. Two strategies were adopted to populate the compound collection: a ligand shape-based virtual screening and a receptor-based approach (structural interaction fingerprint). Compounds selected with the two approaches were cherry-picked from an existing high-throughput screening compound library, ordered from suppliers and supplemented with specific medicinal compounds from internal programs. Promising hits and leads have been generated from the kinase-focused compound collection against multiple kinase targets. The principle of the collection design and screening strategy was validated and the use of the kinase-focused compound collection for lead identification has been added to existing strategies. |
| Databáze: | OpenAIRE |
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