Target Selection
Are you facing the challenges of unknown 3D structures or binding sites of your therapeutic targets?
We offer extensive integrated tools to predict the unresolved 3D structures, incorporate the conformational dynamics as well as identify the potential binding site paving the way to the next Hit identification phase.
- Protein structure prediction
- AF-based conformers generation
- Druggability assessment
- Target binding site identification and validation
- Reverse docking
- Cysteine accessibility assessment for covalent inhibitor development
Hit Finding
Are you searching for novel HITs?
Utilizing our proprietary state of the art “ALScreen platform”, a combined AI+MM techniques for hits finding with cost & time efficiency resulting in highly success rate.
- AI+MM based Virtual Screening of predefined and ultralarge libraries
- Pharmacophore screening
- Covalent inhibitor screening
- Fragment-based screening
Hit to Lead
Do you want to improve your Hits?
At this stage of your project, we provide multiple solutions to help you explore more potent compounds.
- De novo generation of small molecules
- Similarity search
- Fragment growing using Frag-PELE
- Bioisostere replacement
- Free energy predictions
- Pharmacophore modeling
- Target flexibility
- Dual inhibitors Design
- Polypharmacology
- Covalent binder development
Lead Optimization
Do you want to optimize your lead molecule?
- 3D-Machine Learning
- Rational design
- Medicinal Chemistry
- Free Energy Prediction
- In silico ADMET prediction
Targeted Protein Degradation
Dealing with an undruggable target? check out what we can we offer in TPD!
We offer the custom-tailored development pipeline for Molecular Glues and PROTAC discovery
- MG development for a given binary complex
- E3 ligase pairing for a given POI
- Binary/ternary complex prediction
- Proprietary E3 ligase-warhead library
