Interaction Fingerprints and Their Applications to Identify Hot Spots
Binding recognition is in the core of how nature controls processes in living cells, how enzyme–substrate binding leads to catalysis and how drugs modulate enzymes and receptors to convey a desirable physiological response. Thus, understanding binding recognition in a systematic manner is paramount, not only to understand biological processes but also to be able to design and discover new bioactive compounds. One such way to analyze binding interactions is through the development of binding interaction fingerprints. Here, we present the methodology to develop interaction fingerprints with three different software platforms along with two representative examples.
Key wordsProtein–ligand interactions Interaction fingerprints Kinases Opioid receptors
KMM acknowledge Institute of Chemistry and PAPIIT IA200513-2 for financial support. JLMF thanks the Department of Pharmacy, School of Chemistry at UNAM for support. This work was partially supported by the State of Florida, Executive Officer of the Governor’s Department of Economic Development.
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