Three of the four molecules it has designed are potent inhibitors of both cyclooxygenase-2 (COX-2) and COX-1 enzymes. The fourth inhibits COX-2 but only weakly inhibits COX-1.
Simulations Plus cheminformatics sciences director Dr Robert Clark noted the company is very pleased to report that its second NCE project has again demonstrated that our ADMET Design Suite (ADMET Predictor, MedChem Studio, and MedChem Designer, supplemented by GastroPlus simulations) provides tools that can rapidly and inexpensively generate new lead molecules with affinity for selected targets.
"This project was more challenging than the malaria NCE project we completed two years ago because this time our goal was to inhibit two targets with a single molecule while also providing good ADMET (absorption, distribution, metabolism, excretion, and toxicity) properties. Southern Research Institute in Birmingham, Alabama, performed the chemical synthesis and Cerep in Redmond, Washington, performed the COX-2 and COX-1 assays."