Research at the Computational Chemistry Core

Small molecule virtual screening 
With the combination of commercial, public, and proprietary algorithms, we apply ligand and structure based virtual screening methods ranging from small inhouse libraries, virtual libraries, fragment screening, to large scale virtual screening.

Dynamics and plasticity of biomolecules
We extensively use molecular dynamics and accelerated molecular dynamics simulations to understand how the conformational dynamics and ligand interaction are correlated with certain biological functions and structural activity relationships beyond static conformations.

Structural and ligand based de novo molecular design
de novo design is an approach besides virtual screening to identify new molecules of interests or improve upon existing leads. Molecular morphing, fragment-based design, scaffold hopping, and machine learning methods are applied to design new molecules with desired properties.

Modeling of protein protein interaction modulators
We use structure-based models to rationally design small molecules to induce protein protein interaction such as molecular glues and heterobifunctional degraders. We combine protein docking, molecular dynamics, and statistical algorithms to design and optimize proximity inducing molecular probes. 

Cheminformatics
We develop and apply cheminformatics analysis to small molecular library designs and optimally select molecules for biological follow-up evaluations from high throughput screening. One of our focuses is the analysis of deep chemoproteomics profiling data of covalent compounds.
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