Discovery and development of DNA methyltransferase inhibitors using in silico approaches

- Computer-guided drug repurposing is an approach to identify hypomethylating agents.
- In silico screening of chemical libraries aids charting the DNMT-relevant space.
- Virtual screening identified DNMT inhibitors used in lead optimization.
- Docking is integrated with medicinal chemistry in lead optimization of epi-drugs.
- Novel concepts such as 'computational nutri-epigenomics' are emerging.