The Coronavirus disease-19 (COVID-19) pandemic is still devastating the world causing
significant social, economic, and political chaos. Corresponding to the absence of globally …

Generative molecular design for drug discovery and development has seen a recent
resurgence promising to improve the efficiency of the design-make-test-analyse cycle; by …

The ability of atomic interaction parameters generated using the Automated Topology
Builder and Repository version 3.0 (ATB3. 0) to predict experimental hydration free …

To test and validate the Automated force field Topology Builder and Repository (ATB;
http://compbio. biosci. uq. edu. au/atb/) the hydration free enthalpies for a set of 214 drug-like …

Generating molecules with high binding affinities to target proteins (aka structure-based
drug design) is a fundamental and challenging task in drug discovery. Recently, deep …

The conceptual basis for structure-based drug design was formulated 100 years ago by Emil
Fischer. 1 His" lock and key" hypothesis is a constantly recurring leitmotif in modern drug …

Cancer management is major concern of health organizations and viral cancers account for
approximately 15.4% of all known human cancers. Due to large number of patients, efficient …

The field of structure-based drug design is a rapidly growing area in which many successes
have occurred in recent years. The explosion of genomic, proteomic, and structural …

New empirical scoring functions have been developed to estimate the binding affinity of a
given protein-ligand complex with known three-dimensional structure. These scoring …

We have developed the PDBbind database to provide a comprehensive collection of
binding affinities for the protein− ligand complexes in the Protein Data Bank (PDB). This …