Deep learning is an important branch of artificial intelligence that has been successfully
applied into medicine and two-dimensional ligand design. The three-dimensional (3D) …

We previously piloted the concept of a Connectivity Map (CMap), whereby genes, drugs,
and disease states are connected by virtue of common gene-expression signatures. Here …

The task of predicting the interactions between drugs and targets plays a key role in the
process of drug discovery. There is a need to develop novel and efficient prediction …

The phytohormone auxin is the major coordinative signal in plant development, mediating
transcriptional reprogramming by a well-established canonical signalling pathway …

To be effective as a drug, a potent molecule must reach its target in the body in sufficient
concentration, and stay there in a bioactive form long enough for the expected biologic …

The human gut microbiome harbors hundreds of bacterial species with diverse biochemical
capabilities. Dozens of drugs have been shown to be metabolized by single isolates from …

Combustion is a complex chemical system which involves thousands of chemical reactions
and generates hundreds of molecular species and radicals during the process. In this work …

The advent of ever more powerful excited-state electronic structure methods has led to a
tremendous increase in the predictive power of computation, but it has also rendered the …

Alchemical free energy calculations are a useful tool for predicting free energy differences
associated with the transfer of molecules from one environment to another. The hallmark of …

The lead optimization process in drug discovery campaigns is an arduous endeavour where
the input of many medicinal chemists is weighed in order to reach a desired molecular …