We introduce the mixed product of three vectors spanning four molecular locations as a
descriptor of optical isomerism. This descriptor is very efficient as it does not require …

Two different classes of molecular representations for use in machine learning of
thermodynamic and electronic properties are studied. The representations are evaluated by …

Molecular descriptors capture diverse structural information of molecules and are a
prerequisite for ligand‐based similarity searching. In this study, we introduce topological …

This perspective describes Auto-QChem, an automatic, high-throughput and end-to-end
DFT calculation workflow that computes chemical descriptors for organic molecules …

Ultrafast Shape Recognition (USR), along with its derivatives, are Ligand-Based Virtual
Screening (LBVS) methods that condense 3-dimensional information about molecular …

Molecular modeling methodologies such as molecular docking, pharmacophore modeling,
and 3D-QSAR, rely on conformational searches of small molecules as a starting point. All of …

Research applications in chemoinformatics and toxicoinformatics increasingly use
representations of molecules in the form of numerical descriptors that capture the structural …

This paper presents an analysis of entropy-based molecular descriptors. Specifically, we
use real chemical structures, as well as synthetic isomeric structures, and investigate …

Knowledge-based descriptors extracted from composite crystal-field environments in crystal
data have been developed for the description of interaction properties of small molecules …

Structural invariants used currently as molecular descriptors in structure-property (SPR) and
structure-activity relationship (SAR) studies are based on molecular graphs rather than on a …