Services

Chemical Drug design service

• De novo Drug Design
• Structure-based Drug Design
• Fragment-based Drug Design
• Multiple Targeting Design
• Pharmacophore Model Construction Service

Molecular Dynamics Simulation

• Umbrella Sampling Simulation
• Steered Molecular Dynamics
• Replica Exchange Molecular Dynamics
• Targeted Molecular Dynamics
• Coarse-grained Dynamics Simulation
• Lipid Molecular Dynamics Simulation
• Principal Component Analysis
• Membrane Protein Molecular Dynamics Simulation

Molecular Docking

• Protein-small molecule docking service
• Reverse docking service

Virtual Screening

• Structure-based virtual screening
• Ligand-based virtual screening
• Inverse Virtual Screening
• 3D-QSAR service
• SAR Analysis and Development
• Lead Drug Screening, Scoring, and Ranking

AI assisted retrosynthetic analysis

Affinity Maturation

Application of in silico analysis and prediction methods to antibody variable fragment (Fv) regions.

Immunogenicity Assessment

Provide a way to measure the potential immune responses of biologics and biosimilars.

Antibody De Novo Design

Our AI-driven platform utilizes molecular simulation technologies to provide antibody de novo design.

Drug-target Relationship Analysis

The analysis of drug targets can reflect which structures of drugs can interact with the target molecules and produce curative effects.

Drug-drug Relationship Analysis

Determine the similarities and differences between different drugs better and reduce the high investment in actual testing.

Target Identification

Network-based methodologies for drug–target interactions (DTI) prediction in silico.

COVID-19 Drug repurposing

Build a disease-gene-drug network, and evaluate reusable drugs.

PK/PD Modeling

The PK/PD modeling is helpful for drug screening and accelerates the process of new drug development.

Protein-Protein Interaction Prediction

• Protein-protein Interaction Network Prediction
• Protein-protein Interaction Sites Prediction

Complex Network Analysis Service

• Residue Interaction Network Service
• PPI Network Service
• Pathway and Network Analysis
• Gene Interaction Network Analysis
• Series Test of Cluster Service
• microRNA and Target Gene Network Diagram

New Antigen Prediction