Molecular Glue Virtual Library
| Cat. No. : CS-L936V0 |
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| （11412） |
| Library Contents: |
| Molecular Glue Virtual Library is constructed using generative AI technology, integrating the structural features, activity data of known molecular glues, and interaction information of ternary complexes (target protein-E3-molecular glue). Endowed with structural novelty, drug-likeness, diversity and synthesizability, it is applicable to molecular glue-based AI drug screening and large-scale virtual screening. ChemScene builds this library based on high-quality molecular building blocks by virtue of robust computing power, coupled with rigorous reaction rules and optimized compound generation strategies. To ensure library quality, molecules with high synthetic difficulty, poor drug-likeness, PAINS and other undesirable molecules are excluded first. Subsequently, scaffold-based compound analysis is performed to screen drug-like diverse molecules for synthesizability evaluation; those with excessively high synthetic difficulty are removed, ultimately forming a large-scale molecular glue virtual library with structural diversity, synthesizability and drug-likeness. Compounds in the library can be synthesized in only 1-2 chemical reaction steps. With ChemScene’s experienced chemical synthesis team, custom synthesis of different scales from milligram to kilogram can be easily achieved to meet diverse customer needs. |
| Size (Pre-dissolved DMSO or Solid) | Stock | Price |
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| In-stock | Get quote |
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Description & Advantages
Composition
| Formulation: | A compound library can be used for molecular glue-based AI drug screening and large-scale virtual screening by using generative AI and integrating known molecular glue data. |
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| Storage: | -80°C |
| Shipping: | Blue ice or dry ice |
• All the compounds come from MCE's 40,662 Building Blocks: easy to synthesize via standard 1-2 step procedures and suitable for high throughput synthesis
• All compounds compatible with “Lipinski’s Rule of Five”, with multiple characteristics such as calculated lipophilicity (-3.2≤logP≤5), rotatable bonds (RotB≤10), topological polar surface area (PSA ≤120), 200≤MW≤500, number of Hydrogen Bond Donor (HBD)≤5, number of Hydrogen Bond Acceptor (HBA)≤10;
• To increase the synthetic accessibility and drug-like properties, compounds were removed with SAScore > 6 or QED > 0.4 .
• Compounds passed all MedChem selection filters, particularly pan assay interference compound (PAINS) motifs, to remove any inappropriate chemical structures and avoid false hits.
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