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Structure-Based Design Strategies
 
Hit finding and lead optimization through Structure-Based Design (SBD) & Virtual Ligand Screening (VLS) is now a widely used methodology in drug discovery process. Prediction of binding affinities and binding modes of each compound in the library set by means of VLS methodology to a structural model of the target proteins and selection of hits are widely implemented as an additional technique at Arrien lead discovery process to that of FFDD & Scaffold-Based design approaches.

Medicinal & Computational Chemistry expertise at Arrien lead to the creation of a molecular database from 32 freely or commercial chemical libraries of total 6 million non-redundant compounds appropriate for virtual screening with application of lead-like and or drug-like rules and additionally, MedChem tractability, aqueous solubility, permeability and ADMET score parameters provided uniqueness & diversity of these libraries. The drug-likeness of these compounds was then investigated using common chemical features such as the RO5, the flexibility, the atom types and the functional groups. The final molecular database set of about 1.2 million unique and drug-like compounds was obtained. This resulting electronic database is a critical component of Arrien SBD and for rapid virtual screening process.
 
 
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