To systematically compare bioactive and theoretically derived compound conformations, we
have analyzed 18 different sets of active small molecules with experimentally determined …

The phenomenal advances of machine learning in the context of drug design and discovery
have led to the development of a plethora of molecular descriptors. In fact, many of these …

Discovering essential features shared by active compounds, an important step in drug-
design, is complicated by conformational flexibility. We present a new algorithm to efficiently …

Background PubChem, an open archive for the biological activities of small molecules,
provides search and analysis tools to assist users in locating desired information. Many of …

Computational approaches that rely on ligand-based information for lead discovery and
optimization are often required to spend considerable resources analyzing compounds with …

The identification of bound conformations, namely, conformations adopted by ligands when
binding their target is critical for target-based and ligand-based drug design. Bound …

Integrating biological and chemical information is one key task in drug discovery, and one
approach to attaining this goal is via three-dimensional pharmacophore descriptors derived …

The precise prediction of molecular properties can greatly accelerate the development of
new drugs. However, in silico molecular property prediction approaches have been limited …

Knowledge of the bioactive conformations of small molecules or the ability to predict them
with theoretical methods is of key importance to the design of bioactive compounds such as …

The accurate modeling and prediction of small molecule properties and bioactivities depend
on the critical choice of molecular representation. Decades of informatics-driven research …