S. Misra

A multistage computational pipeline integrating ligand-based and structure-based screening with ADMET evaluation, molecular dynamic simulation and free energy calculations for the discovery of potential TNIK inhibitors.

This LBVS-SBVS-ADMET-MD pipeline effectively identified three promising TNIK inhibitors, providing a solid foundation for future experimental validation and potential development of targeted therapies for Wnt-driven malignancies.