Andrew Anighoro

TL;DR: This review will compare advantages and disadvantages of multitarget versus combination therapies, discuss potential drug promiscuity arising from off-target effects, comment on drug repurposing, and introduce approaches to the computational design of multi-target drugs.

TL;DR: It is found that, in many cases, MM-PBSA and MM-GBSA are able to yield higher enrichment factors compared to those obtained with the docking scoring functions alone, and for only a minority of the cases, the enrichment factors obtained by using multiple protein conformations were higher than those obtaining by using only one protein conformation.

TL;DR: A possible role of B. animalis in the activation of hydroxycinnamic acids was demonstrated and new perspectives were opened in the development of new probiotics, specifically selected for the enhanced bioconversion of phytochemicals into bioactive compounds.

TL;DR: The results of a virtual screening campaign resulted in the discovery of the first-in-class type III allosteric ligands of CDK2, and the most potent compound 4 was able to selectively inhibit CDK1-mediated Retinoblastoma phosphorylation.

TL;DR: 3D similarity-based ranking consistently improves the enrichment of active compounds compared to ranking obtained using scoring functions, even if only a single crystallographic ligand is used as a reference.