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Discovery Computational Chemistry

Model the interaction of a drug candidate with protein targets such as kinases, GPCRs, receptors, ion channels or enzymes.
Virtual Screening

Use software algorithms to virtually screen millions of potential compounds and peptides for binding.
Compound Docking

Identify potential compound hits based on the 3D structure of a target protein.
Library Design & Evaluation

Use structural knowledge to design target-focused compound libraries for screening.
Pharmacophore Modeling

Use computer models to identify hits based on structural similarity to known active compounds.
QSAR Analysis

Develop quantitative structure–activity relationship models for drug design.
Activity Prediction

Identify possible chemical hits based on the known three-dimensional structure of a protein.
Discovery Machine Learning/AI

Complex analytical approaches to find patterns and make predictions in drug discovery projects.