Computer-Aided
Drug Discovery & Design
Drug Discovery & Design
Computer-aided drug discovery (CADD) boosts drug development efficiency by accelerating lead compound identification/design and candidate search based on structural information of targets or bioactive ligands. Shuimu provides a complete CADD solution to accelerate the drug discovery process with algorithms trained by our unique structural biology database.
Applications
Virtual screening is a computational technique used in drug discovery to search libraries of small molecules to identify structures most likely to bind to targets based on strcuture analysis (e.g., protein receptors, enzymes).
Molecular Dynamics is a computer simulation method used to analyze the physical movements of atoms and molecules. Atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. It helps address the flexibility issues in computational drug design.
Molecular docking is one of the most applied virtual screening methods, especially when the 3D structure of the target protein is available. This method enables prediction of the binding affinity between ligand and protein and the structure of protein-ligand complex, providing valuable insights to lead optimization.
Lead optimization is a critical stage of identifying a preclinical candidate, taking place when the most promising hit series are identified through hit-to-lead efforts. The goal of LO is to extensively optimize, in parallel, both the biological activity and the properties of the lead series, through a dedicated screening funnel of both in vitro and in vivo assays.
CADD
Workflow
Workflow
Why Do You Need CADD Services?
Compared to traditional drug discovery methods, CADD technology enables faster, more cost-effective, and efficient discovery of lead compounds.
Predicting potential targets or identifying new uses for drugs from existing drugs or active small molecule structures
Unique Cryo-EM
Structure Database
Structure Database
Novel and high-resolution structure data generated from in-house cryo-EM platform laying firm foundations for CADD
Extensive
Private Library
Private Library
Self-built library of 600+M drug-forming molecules and targets (e.g., kinases, GPCRs, ion channels) for virtual screening
Solid Laboratory
Support
Support
Laboratory specialized in providing compound synthesis and activity testing to support CADD efforts