Conspectus In structure-based drug design, scoring functions are widely used for fast
evaluation of protein–ligand interactions. They are often applied in combination with …

Automated molecular docking aims at predicting the possible interactions between two
molecules. This method has proven useful in medicinal chemistry and drug discovery …

We present a reliable and accurate solution to the induced fit docking problem for protein–
ligand binding by combining ligand-based pharmacophore docking, rigid receptor docking …

El acoplamiento molecular automatizado tiene como objetivo proponer un modelo de unión
entre dos moléculas. Este método ha sido útil en química farmacéutica y en el …

Fast and accurate biomolecular free energy estimation has been a significant interest for
decades, and with recent advances in computer hardware, interest in new method …

The virtual high-throughput screening (vHTS) approach has been widely used for large
database screening to identify potential lead compounds for drug discovery. Due to its high …

Obtaining a detailed description of how active site flap motion affects substrate or ligand
binding will advance structure-based drug design (SBDD) efforts on systems including the …

For decades, the complicated energy surfaces found in macromolecular protein: ligand
structures, which require large amounts of computational time and resources for energy …

Rigorous free energy of binding estimation using biomolecular structural ensembles has
been of significant interest to the computational chemistry field for decades. With the advent …

Epitopes of an antigen are the surface residues in the spatial proximity that can be
recognized by antibodies. Identifying such residues has shown promising potentiality in …