Proceedings of the National Academy of Sciences of the United States of America
30808810
A varying oxygen environment is known to affect cellular function in disease as well as activity of various therapeutics. For transient structures, whether they are unconstrained therapeutic transplants, migrating cells during tumor metastasis, or ce...
Physical chemistry chemical physics : PCCP
32478374
Chemical representations derived from deep learning are emerging as a powerful tool in areas such as drug discovery and materials innovation. Currently, this methodology has three major limitations - the cost of representation generation, risk of inh...
Fluorine (F) substitution is a common method of drug discovery and development. However, there are no accurate approaches available for predicting the bioactivity changes after F-substitution, as the effect of substitution on the interactions between...