Our core products are SAFAN-ISPSM and SAFAN-ISPPEPTIDE that provide binding affinity information between the ligand and more than 4500 targets from 15 different classes. They rely on a proprietary algorithm to forecast, by a ligand based approach, affinities through fragments weight assignment. We work with refactored bioactivity database derived from CHEMBL23 and BindingDB(*) public databases
They were validated by the leave-one-out method resulting in a pearson correlation with experimental data higher than 0.8.
Starting from the structure of a list of compounds expressed as a smile string or of peptides in fasta format we will deliver you the binding affinities for protein targets. Here you can find an example of the in silico profiling output.
Our approach and its validation are described in a presentation that you can downlaod here
Our know-how based on many years of experience in basic and applied research in chemoinformatics and structural bioinformatics can help you in solving your reaserch projects.
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(*) M. K. Gilson, T. Liu, M. Baitaluk, G. Nicola, L. Hwang and J. Chong NAR, 44, D1, 2016,D1045–D1053