Computation for Drug Design
CADD consulting services to drive your project to success
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Solutions and Tools
for Drug Discovery
From Hit to Development Candidate
AI-Accelerated Workflows
Integrated approach combining structure-based design, SAR and ADMET ML models, generative chemistry, and multi-parameter optimization to advance your project.
Cheminformatics & Data Science
Machine Learning
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Structure-Based Design
Previous Work
Lead finding with Active Learning
- Automated synthesis, ADME assay with MicroCycle
- Machine Learning, SBDD, Multi-Parameter, Active Learning produced an attractive Lead molecule
- Innovative Active Learning Approach
Immunology Project Lead Optimization
- Delivered Development Candidate
- Structure Based Design
- AI/ML Models for Potency/ADME
- Generative Chemistry
- Cheminformatics
- Optimization of Multi Parameter Profile
Discovery of SERD Lead Optimization
- Structure Based Design
- Ligand Based Designs
- Cheminformatics
- ADME model
Lead Optimization Structure Driven
- Structure Based Design
- Ligand Based Designs
- Cheminformatics
- ADME model
- Generatative Chemistry
- FEP+
Lead Optimization Structure Driven
- Structure Based Design
- Ligand Based Designs
- Cheminformatics
- ADME model
- Generatative Chemistry
- FEP+
Stories
- SERD DC
- AI driven library design
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Tools for Drug Design
Some examples
Prototype Data Plumbing
Stories
Tools
Pulling messy data into a useful form
Using Data to predict properties
Solutions
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