Library Selection
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While using Hyper Screening, you can choose a library for your specific purpose. Please note that the libraries were all based on a single source: 7,000,000 molecules from and .
Fragment: A compound library consisting of 500,000 molecular fragments. These fragments have a molecular weight of less than 300 kDa, a logP of less than 3.0, and no more than three hydrogen bond donors, making them suitable for finding core structures. This library is more appropriate for establishing core structures before performing Hyper Design rather than for discovering actual active compounds. (Estimated time: 12 hrs, Screening Points: 5,000 points)
Nat. Frag: A compound library comprising fragments related to natural products filtered by the Rule of 3. This library is suitable for finding core structures and is particularly appropriate for establishing core structures related to natural products. (Estimated time: 20 mins, Screening Points: 500 points)
Diverse: A standard library suitable for actual Hyper Screening, consisting of approximately 1,000,000 molecules with high drug-likeness. These were selected through HITS's drug-likeness filtering, considering drug rules and molecular weight. (Estimated time: 24 hrs, Screening Points: 10,000 points)
FDA: A compound library consisting of FDA-approved drugs suitable for finding scaffold hops or similar compounds using existing reference substances as the core. After conducting screening with these substances, scaffold hopping can be performed through Hyper Design. This library is ideal for establishing core hopping. (Estimated time: 20 mins, Screening Points: 500 points)
Kinase: This selection of compounds consists of a hinge motif that binds well to kinases. By identifying small molecules that bind well to kinases through Hyper Screening, you can pinpoint and apply key aspects of kinase drug screening, such as selectivity. (Estimated time: 6 hrs, Screening Points: 1,500 points)
You can also select the in-house library you previously registered for. For more information about registering your in-house library, see the In-house Library page.
