Drug Promiscuity in PDB: Protein Binding Site Similarity Is Key.

ABSTRACT: Drug repositioning applies established drugs to new disease indications with increasing success. A pre-requisite for drug repurposing is drug promiscuity (polypharmacology) - a drug's ability to bind to several targets. There is a long standing debate on the reasons for drug promiscuity. Based on large compound screens, hydrophobicity and molecular weight have been suggested as key reasons. However, the results are sometimes contradictory and leave space for further analysis. Protein structures offer a structural dimension to explain promiscuity: Can a drug bind multiple targets because the drug is flexible or because the targets are structurally similar or even share similar binding sites? We present a systematic study of drug promiscuity based on structural data of PDB target proteins wi

SUBMITTER: Haupt VJ 

PROVIDER: S-EPMC3689763 | biostudies-literature | 2013

REPOSITORIES: biostudies-literature