The Enlace Bio virtual screening service
How our system works
Fasta seq: MKAPLLNGECKAVLFTLVQRSAPGIL…
Step 1: Receive molecule and protein sequence
Step 2: Predict 3D complex structure
Step 3: Assess affinity strength on 3D structure
IC50: 100-1000 nM​
(estimated range)
Step 4: Return affinity strength range
How we work with our clients
1 Target selection
The client specifies the protein target for which they are interested in doing a virtual screening.
2 Virtual assay validation
We assess the likelihood of success in a pre-study. We review these results together and proceed only if we have high confidence in the potential success of the project.
3 Virtual screening
We then perform the virtual screening, either on molecules from the client or from a third party molecule library. We leverage state of the art AI systems to model the 3D structure of each protein and ligand combination. These 3D structures are then analysed by a second AI system that has learnt key biochemistry interactions to assess the binding strength.
4 Results delivery
We deliver the screening results to the client, providing them with a shortlist containing the most promising molecules for further investigation and lead optimisation. A diverse selection of starting molecules maximises their chances of success in the subsequent lead optimisation stage.
Our technological edge
Structure-based analysis
Accurate binding assessment requires the 3D structure of the protein–ligand complex. Our system leverages state-of-the-art AI cofolding systems to simulate this docked structure, only requiring the amino acid sequence and molecule structure as input.
AI understands biochemistry
Our AI system is trained to predict binding based on learned biochemistry interactions (such as hydrogen bonds, π-π interactions and hydrophobic interactions). This increases confidence in hits from a medicinal chemistry perspective.
Works for novel targets
By leveraging the latest AI technologies the system works even when there is no experimental structure data available for the protein. This unlocks virtual screening for a new set of targets previously unreachable with traditional docking based virtual screening methods
More data
Our AI system is trained on hundreds of thousands of data points containing experimentally determined affinity strength and computer-generated 3D structures. This represents over 10x more data than typically used by academic methods.