Identification of activity cliffs in compounds that bind to the SARS-CoV-2 Mpro

Identifier:  TFG:2968

Handle: https://hdl.handle.net/20.500.11797/TFG2968

Authors:  Albert Cañamero, Òscar

Abstract:
Activity cliffs are pairs of compounds that have similar structures but that have an activity difference that is very high. These allow to capture chemical modifications that have impact on the biological activity of a compound, which makes them be very useful and interesting in the analysis of the structure-activity relations of compounds. In this project a search for activity cliffs has been made between compounds that inhibit the SARS-CoV-2 Mpro and compounds that don’t. To do so I developed an application that allows to find activity cliffs using the representation of compounds in a dendrogram based on the similarity of compounds found in two files (a file that contains the compounds that inhibit the Mpro and a file that contains the compounds that don’t inhibit it). To calculate the similarity between compounds molecular fingerprints have been used along with the calculation of the Tanimoto index between the fingerprints of pairs of compounds. The application allows us to differentiate which compounds are from each file, and it also allows us to see the structure of the compounds when the user interacts with the name of a compound. A total of 18 activity cliffs have been identified between all analysed compounds.