Structure-Based Drug Discovery

The knowledge of the molecular three-dimensional structure of a protein allows us to build and design a drug-like molecule tailored for a specific target. The knowledge of relevant interactions and the surrounding area for the ligand guides the building process of the drug and yields high-affinity substances. After discovering a hit or lead compound, the optimization process further improves the chemical scaffold to enable a tighter fit in the binding pocket. Our expertise in both Rosetta and BCL results in innovative methods like RosettaLigandEnsemble [1], and RosettaLigandEvolution to generate new drugs. Results from various docking process can identify important and new scaffolds for potential drugs.

[1] Fu DY, Meiler J. RosettaLigandEnsemble: A Small-Molecule Ensemble-Driven Docking Approach. ACS Omega. 2018 Apr 30;3(4):3655-3664. doi: 10.1021/acsomega.7b02059