MANORAA: Mapping Analogous Nuclei Onto Residue And Affinity: A Server for Molecular Design

The acronym “Manoraa” is a Thai word used for calling dancing actors in ancient Thai Musicals. The server Mapping Analogous Nuclei onto Residue And Affinity (MANORAA) provides 3D visualization of fragment–residue interaction between the chemicals and multiple protein binding partners in the Protein Data Bank. In addition to providing the interaction type, the amount of bonds and influential distances that affect the ligand fragment and protein’s binding affinity, it also shows linkage to SNPs, biochemical pathways, RNA baseline expression, and diseases. The server can open door for a more robust and insightful analysis for the study of species selectivity, off-target inhibition that causes drug side effect, and multi-target drug design.

Tanramluk, D., Pakotiprapha, D., Phoochaijaroen, S., Chantravisut, P., Thampradid, S., Vanichtanankul, J., Narupiyakul, L., Akavipat, R., and Yuvaniyama, J. (2022). MANORAA: A machine learning platform to guide protein-ligand design by anchors and influential distances. Structure. 30(1), 181-189.e185.

Tanramluk D, Narupiyakul L, Akavipat R, Gong S, Charoensawan V. (2016) MANORAA (Mapping Analogous Nuclei Onto Residue And Affinity) for identifying protein-ligand fragment interaction, pathways and SNPs. Nucl. Acids Res. 44 (W1): W514-W521.

SDG 3: Good Health and well being

Drug Design Server research

SDG 4: Quality Education

MANORAA taught in Metaverse

SDG 12: Resposible Consumption and Production

Computational Drug Design is Green chemistry, which can reduce chemical waste from high-throughput drug candidate synthesis.

SDG 17: Partnership for the Goal

Collaboration between MB and Department of Biochemistry and Department of Engineering