ИСТИНА

The notion of contribution of different fragments of a molecule into the binding affinity is discussed in both conceptual and practical perspectives. The conception of reverse fragment-based drug discovery (R-FBDD) is compared to the well known fragment-based drug discovery (FBDD) one. In the latter case a drug sized molecule is assembled from small fragment sized molecules with good affinity and ADMET properties. A reverse analysis is done within R-FBDD approach: the contributions of different fragments of a molecule to the affinity are being estimated. In addition, two main use cases of application of R-FBDD approach are presented.