Combinatorial chemistry, a major drug discovery tool, heavily relies on chemoinformatics (1,
2) and molecular modeling to manage the huge flux of structural information related to …

Molecular similarity is a key concept in drug discovery. It is based on the assumption that
structurally similar molecules frequently have similar properties. Assessment of similarity …

The Torsion Library is a collection of torsion motifs associated with angle distributions,
derived from crystallographic databases. It is used in strain assessment, conformer …

EVA is a new molecular descriptor that provides a concise summary of the fundamental
frequency components of a molecule's infrared range vibrational spectrum in a vector format …

Quantitative structure–property relationships (QSPRs) aid in understanding molecular
properties as a function of molecular structure. When the correlation between structure and …

Protein structures are evolutionarily more conserved than sequences, and sequences with
very low sequence identity frequently share the same fold. This leads to the concept of …

Quantitative structure–property relations (QSPR) employing descriptors derived from the
three-dimensional (3D) molecular structure are frequently applied for property prediction in …

Computational science and machine learning have attracted considerable attention for
accelerating drug discovery. Comparative molecular field analysis (CoMFA) is a widely used …

Background Measures of similarity for chemical molecules have been developed since the
dawn of chemoinformatics. Molecular similarity has been measured by a variety of methods …

This work showcases the remarkable ability of sigma profiles to function as molecular
descriptors in deep learning. The sigma profiles of 1432 compounds are used to train …