Design & Development of Novel GPCR Targeting Small Molecule Agonists with the Application of Quenched Molecular Dynamic (QMD) Simulations
Time: 2:00 pm
day: Conference Day One
Details:
- Generation of physiologicaly relevant conformers, binding mode, design of peptidomimetics by constraining peptide backbone, we develop orally available peptide or small molecules
- Further profiling against several GPCR family member target proteins for selectivity and stability for targeted treatment
- Generate natural peptide sequence to a stable conformer, search for amide back-bone, alpha-C, acid and amine mimetic functional groups to turn in to peptidomimitics
- Then, covert constrained peptidomimitic scaffolds region which serve as peptoid or smnall molecue for oral delivery
- Biolexis MolecuLern technology, ML training models employed on targeting several GPCR class proteins for the design of peptidomimetics, stable peptides, allosteric modulators, inverse agonists & small molecule agonists
