Most molecules relevant to life have chirality, a feature which means there are multiple geometric arrangements of an otherwise atomically identical compound. This feature gives a certain geometric asymmetry to molecules which may superficially look the same. Somewhere in the crucible of life, this asymmetry became systematic. Deoxyribose, ribose, lipids, and proteins took on a […]
Monthly Archives: October 2020
I have now completed a 10.2 million compound virtual screen of FABP5, an incredibly important drug target for anti-inflammatory, anti-nociceptive, and anti-cancer medicinal development. I’m actually not a fan of this FABP5 model for several reasons. Firstly, the protein crystallized as a multimer with different conformations and binding modes of the ligand SB FI 26 […]
As I previously mentioned, I am interested in discovery of a new allosteric inhibitor of the Methionine tRNA synthetase of the tropical parasite Leishmania major. In order to achieve this goal, I have performed a virtual screen of the Leishmania major Methionyl tRNA synthetase protein (PDB ID 6SWX) at an allosteric site crystallized with an […]
When it comes to virtual screening , an important decision to make is which compounds to include in the study. The ZINC database has emerged as an immensely valuable tool for prioritizing and downloading specific compounds in computationally convenient forms. I am very impressed with the excellent organization, clear instruction, and overall reliability of the […]
Two of the most important classes I took as a graduate student were CHE542, also known as chemical biology, and CHE 536, also known as molecular modelling of biological molecules. In both classes, we discussed many different aspects of biology. Both were in my second semester as a graduate student. The classes cemented my very […]