| Focused library design |
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Focused compound libraries are the collections of compounds with in silico predicted high affinity to the target protein. The design of focused libraries is one of the key steps in modern hit-to-lead drug discovery. Selvita team members offer their expertise in the design of biologically active compounds and computer aided synthesis design to efficiently propose new active leads. We use pharmacophore models, X-ray structures of target proteins and our proprietary in silico protein models for library prioritization. Alternatively Selvita employs rational de novo design methods, like LUDI from our partner company, Accelrys. Using scaffold-hopping technologies we design bioisosteric replacements for known active structures. Such approach lets obtain novel compounds with the defined biological activity. We optimize our compounds with regard to the synthesis route and synthetic availability: preferred are compounds that are easy to synthesize with the highest possible yield. Our compounds are also filtered according to the desired physicochemical and ADME/Tox properties. For instance: the library focused on neuroleptics can be pre-filtered through the hERG channel affinity models, as it is common side effect for this type of drugs. All the compounds are compliant with the Lipinski's drug-likeness rules. In the design of targeted libraries Selvita focuses its attention on the most interesting research areas: kinase, G-protein coupled receptors and ion channels We have two models of collaboration with the client:
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