title: Coping with polypharmacology by computational medicinal chemistry.
abstract: 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.
authors.affiliation: Eidgenössische Technische Hochschule, Department of Chemistry and Applied Biosciences Computer-Assisted Drug Design, Vladimir-Prelog-Weg 4, CH-8093 Zürich, Switzerland. gisbert.schneider@pharma.ethz.ch.
authors.forename: Gisbert
authors.initials: G
authors.lastname: Schneider
authors.affiliation: Eidgenössische Technische Hochschule, Department of Chemistry and Applied Biosciences Computer-Assisted Drug Design, Vladimir-Prelog-Weg 4, CH-8093 Zürich, Switzerland.
authors.forename: Daniel
authors.initials: D
authors.lastname: Reker
authors.affiliation: Eidgenössische Technische Hochschule, Department of Chemistry and Applied Biosciences Computer-Assisted Drug Design, Vladimir-Prelog-Weg 4, CH-8093 Zürich, Switzerland.
authors.forename: Tiago
authors.initials: T
authors.lastname: Rodrigues
authors.affiliation: Eidgenössische Technische Hochschule, Department of Chemistry and Applied Biosciences Computer-Assisted Drug Design, Vladimir-Prelog-Weg 4, CH-8093 Zürich, Switzerland.
authors.forename: Petra
authors.initials: P
authors.lastname: Schneider
mesh_terms: D000465:Algorithms; D002626:Chemistry, Pharmaceutical; D015195:Drug Design; D055808:Drug Discovery; D046911:Macromolecular Substances; D064798:Polypharmacology; D011485:Protein Binding
chemical_list: D046911:Macromolecular Substances