Nowadays, many chemical investigations are supported by routine calculations of molecular
structures, reaction energies, barrier heights, and spectroscopic properties. The lion's share …

Molecular docking plays a significant role in early-stage drug discovery, from structure-
based virtual screening (VS) to hit-to-lead optimization, and its capability and predictive …

We propose and discuss an efficient scheme for the in silico sampling for parts of the
molecular chemical space by semiempirical tight-binding methods combined with a meta …

Small organic molecules are often flexible, ie, they can adopt a variety of low-energy
conformations in solution that exist in equilibrium with each other. Two main search …

The drug discovery process is a rocky path that is full of challenges, with the result that very
few candidates progress from hit compound to a commercially available product, often due …

Virtual screening consists of using computational tools to predict potentially bioactive
compounds from files containing large libraries of small molecules. Virtual screening is …

Although many popular docking programs include a facility to account for covalent ligands,
large-scale systematic docking validation studies of covalent inhibitors have been sparse. In …

The generation of conformations for small molecules is a problem of continuing interest in
cheminformatics and computational drug discovery. This review will present an overview of …

The conformer generator ETKDG is a stochastic search method that utilizes distance
geometry together with knowledge derived from experimental crystal structures. It has been …

Accumulation of filamentous aggregates of tau protein in the brain is a pathological hallmark
of Alzheimer's disease (AD) and many other neurodegenerative tauopathies. The filaments …