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 …

A current bottleneck in the development of proteolysis targeting chimeras (PROTACs) is the
empirical nature of linker length structure–activity relationships (SARs). A multidisciplinary …

Molecular conformer generation is a fundamental task in computational chemistry. Several
machine learning approaches have been developed, but none have outperformed state-of …

Prediction of a molecule's 3D conformer ensemble from the molecular graph holds a key
role in areas of cheminformatics and drug discovery. Existing generative models have …

Molecular dynamics simulations have evolved into a mature technique that can be used
effectively to understand macromolecular structure-to-function relationships. Present …

The n-octanol/water partition coefficient (log P o/w) is a key physicochemical parameter for
drug discovery, design, and development. Here, we present a physics-based approach that …

The founding in 1965 of what is now called the Cambridge Structural Database (CSD) has
reaped dividends in numerous and diverse areas of chemical research. Each of the million …

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

Genetic regulatory proteins inducible by small molecules are useful synthetic biology tools
as sensors and switches. Bacterial allosteric transcription factors (aTFs) are a major class of …

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 …