BioLeap > Technology > Validation

Validation

The BioLeap platform has been extensively validated in-house on more than 60 different macromolecules, demonstrating the ability to predict the position and binding affinity of small-molecule fragments to a range of specific macromolecular targets. For targets that have structures solved with a bound ligand, our technology re-discovers the structure of the experimentally determined ligand-target binary complex after deconstructing the known ligand into chemical fragments and applying our methods. When there is experimental binding data for a series of ligands to a target, BioLeap accurately forecasts the relative magnitude of affinities of the series. BioLeap’s predictions have mirrored experimental results from isothermal calorimetry measurements in the case of T4 lysozyme ligands, and from IC₅₀ data, in the cases of P38 kinase and Cox-1/Cox-2 inhbitors. Our advance calculations agreed with the assay data, within experimental error, for 85% of the compounds, spanning an affinity range of 4 orders-of-magnitude.

In a blinded study for a major pharma company, BioLeap’s computational technology predicted the rank order of neutral compound affinities with >80% accuracy against known IC₅₀ data, far exceeding the capabilities of other in silico methods.