Investigating the binding preferences of small molecule inhibitors of human protein arginine methyltransferase 1 using molecular modelling.

Highlights: [•] Homology model of human protein arginine methyltransferase 1 was built. [•] MD simulation and ASP were used to consider receptor flexibility. [•] Cavity around ASP84 was proposed as a potential binding site. [•] The predominant binding poses of known ligands were proposed. [ABSTRACT FROM AUTHOR]