The identification of interactions between drugs/compounds and their targets is crucial for
the development of new drugs. In vitro screening experiments (ie bioassays) are frequently …

Drug discovery utilizes chemical biology and computational drug design approaches for the
efficient identification and optimization of lead compounds. Chemical biology is mostly …

Drug discovery and development affects various aspects of human health and dramatically
impacts the pharmaceutical market. However, investments in a new drug often go …

The amino acid sequence of a protein affects both its structure and its function. Thus, the
ability to modify the sequence, and hence the structure and activity, of individual proteins in …

Residue-residue distance information is useful for predicting tertiary structures of protein
monomers or quaternary structures of protein complexes. Many deep learning methods …

Designing drugs that can simultaneously interact with multiple targets is a promising
approach for treating complicated diseases. Compared to using combinations of single …

Predicting protein pocket's ability to bind drug-like molecules with high affinity, ie
druggability, is of major interest in the target identification phase of drug discovery …

Aberrant activation of Ras GTPase is closely associated with human cancers. Mechanistic
and structural insights into conformational transitions underlying the Ras deactivation …

Identifying unexpected drug-protein interactions is crucial for drug repurposing. We develop
a comprehensive proteome scale approach that predicts human protein targets and side …

Protein pocket matching, or binding site comparison, is of importance in drug discovery.
Identification of similar binding pockets can help guide efforts for hit-finding, understanding …