Thousands of proteins in our body may contribute to disease, but one of the most challenging problems is figuring out what drugs can target them. Testing pairs of proteins and drugs in a laboratory setting is time consuming and expensive, and computational simulations require massive computers and complex computations. “That doesn’t scale to levels where you can scan an entire genome or massive [drug] compound libraries,” said Rohit Singh, a computational biologist at the Massachusetts Institute of Technology.
These challenges motivated Singh and Samuel Sledzieski, a fellow computational biologist at the Massachusetts Institute of Technology, to develop a simpler computational method to predict whether drugs and proteins bind. Their approach, called ConPlex, was recently published in the Proceedings of the National Academy of Sciences.1 Unlike more complicated methods that use 3D protein structure models, ConPlex only requires the sequences of the proteins and simple descriptions of the candidate drugs.
The ...
