3D Diverse Fragment Library

Description: Fragment-based drug discovery (FBDD) is well suited for discovering both drug leads and chemical probes of protein function. 3-dimensionality (3D) diversity is pivotal because the molecular shape is one of the most important factors in molecular recognition by a biomolecule. There is a developing appreciation that 3D fragments could offer opportunities that are not provided by 2D fragments.
Fragment-based drug discovery (FBDD) is well suited for discovering both drug leads and chemical probes of protein function. 3-dimensionality (3D) diversity is pivotal because the molecular shape is one of the most important factors in molecular recognition by a biomolecule. There is a developing appreciation that 3D fragments could offer opportunities that are not provided by 2D fragments.
MCE 3D Diverse Fragment Library consists of 5,400 non-flat fragment-like molecules (average Fsp3 value 0.58). More than 4,700 fragment compounds contain at least one chiral center in the structure. The key concepts that underlie the library design were 3D shape, structural diversity, reactive functionality and fragment-like. This 3D Diverse Fragment Library brings higher fragment hit optimization and increases the likelihood to find innovative hits in FBDD.

Advantages:

• This library consists of more than 5,400 fragments. Among them, 292 are bridged-fragments, 298 are spiro-fragments.
• More than 4,700 fragments contain at least one chiral center in the structure.
• More than 4,200 fragments meet strict Astex Rule of Three criteria (MW≤300, cLogP≤3, hydrogen bond donors≤3, hydrogen bond acceptors≤3).
• Principal Moments of Inertia (PMI) analysis of 3D criteria.
• Fragment Compounds were selected by dissimilarity search (Tanimoto coefficient of 0.91).
• Passed MedChem filters to remove pan assay interference compound (PAINS) motifs, toxicophores or other inappropriate chemical structures.
• NMR and HPLC validated to ensure high purity and quality.

• Artikelnummer: MEXHY-L903-50
• Hersteller: MedChemExpress
• Hersteller Artikelnummer: HY-L903-50
• Verpackungseinheit: 50 µl
• Mengeneinheit: STK