Coping with polypharmacology by computational medicinal chemistry.

TitleCoping with polypharmacology by computational medicinal chemistry.
Publication TypeJournal Article
Year of Publication2014
AuthorsG Schneider, D Reker, T Rodrigues, and P Schneider
JournalChimia International Journal for Chemistry
Start Page648
Pagination648 - 653
Date Published09/2014

Predicting the macromolecular targets of drug-like molecules has become everyday practice in medicinal chemistry. We present an overview of our recent research activities in the area of polypharmacology-guided drug design. A focus is put on the self-organizing map (SOM) as a tool for compound clustering and visualization. We show how the SOM can be efficiently used for target-panel prediction, drug re-purposing, and the design of focused compound libraries. We also present the concept of virtual organic synthesis in combination with quantitative estimates of ligand-receptor binding, which we used for de novo designing target-selective ligands. We expect these and related approaches to enable the future discovery of personalized medicines.

Short TitleChimia International Journal for Chemistry