Liver Stage Malariain silico quantum model based on a Novartis bioassay training set containing 5,757 compounds produced a quantum signature that was applied to a library of 65 million compounds. The screen identified 5 potentially active compounds. Lab tests at the Johns Hopkins Malaria Research Institute confirmed that 4 out of 5 compounds were active in vitro. A follow-on study by JHU further confirmed that 3 out of the 5 compounds had greater than 50% inhibition in vivo.
Parkinson’s Disease in silico quantum model was used to discover novel Nrf-2 (antioxidant pathway factor) activators that are also blood brain barrier permeable. In silico screens for Nrf2 activation and BBB-permeability were applied to a library of 18 million compounds. The signature matching process identified 12 candidate compounds. In vitro lab test at the University of Wisconsin confirmed that 7 of the 12 compounds are active, with 2 of the compounds achieving 30- to 40-fold Nrf2 activation. Further in vivo study of the 2 strongest activators confirmed the in vitro results.
Cancer in silico quantum model was utilized to identify STAT3 pathway inhibitors. Constitutive STAT3 activation is associated with various human cancers and commonly suggests poor prognosis; it has anti-apoptotic as well as proliferative effects. A training bioassay dataset consisting of 1,215 compounds produced a quantum signature that was applied to a library of 300 million compounds. 13 compounds were selected for in vitro testing and sent to two different CROs. 2 of the compounds exhibited nano-molar activity, and 4 were active in the low micro-molar range.