Drug resistance is a major hurdle in cancer treatment and a key cause of poor prognosis.
Epitranscriptomics and epiproteomics are crucial in cell proliferation, migration, invasion …

Protein binding sites are the places where molecular interactions occur. Thus, the analysis
of protein binding sites is of crucial importance to understand the biological processes …

Benchmarks for molecular docking have historically focused on re-docking the cognate
ligand of a well-determined protein–ligand complex to measure geometric pose prediction …

Modern rational drug design not only deals with the search for ligands binding to interesting
and promising validated targets but also aims to identify the function and ligands of yet …

Elucidating the biological and biochemical roles of proteins, and subsequently determining
their interacting partners, can be difficult and time consuming using in vitro and/or in vivo …

Binding MOAD is a database of protein–ligand complexes and their affinities with many
structured relationships across the dataset. The project has been in development for over 20 …

We introduce a new method for rapid computation of 3D molecular similarity that combines
electrostatic field comparison with comparison of molecular surface-shape and directional …

Bioinformatics and chemoinformatics approaches contribute to hit discovery, hit-to-lead
optimization, safety profiling, and target identification and enhance our overall …

Motivation: Receptor-ligand interactions are a central phenomenon in most biological
systems. They are characterized by molecular recognition, a complex process mainly driven …

Prediction of the bound configuration of small-molecule ligands that differ substantially from
the cognate ligand of a protein co-crystal structure is much more challenging than re …