ИСТИНА

Compounds of combinatorial library (CL) contain some “main scaffold” and “decorative elements” like side radicals, additional cycles, pseudo-cycle, etc. We were trying to answer to couple of questions. How to separate constant part of scaffold’s PLIF from variable part? Would be beneficial to use only scaffold’s PLIF to design of combinatorial libraries? It was shown that selected way of proposed ligand and the most favorable pose by the Vina-protocol were different. The diagram shows that Vina scoring function (VSF-binding energy Kcal/mol) of selected compounds were less than most favorable VSF of those compounds. Nevertheless the correlation between VSF of selected compounds and experimental IC50 was much better than between favorable VSF and experimental IC50: R2=0.51 vs R2=0.07.