A new molecular descriptor, nConf20, based on chemical connectivity, is presented which
captures the accessible conformational space of a molecule. Currently the best available …

A novel pharmacophore descriptor Flexophore is presented, which considers molecular
flexibility when comparing descriptor similarities. The descriptor is a complete reduced …

A novel alignment-free molecular descriptor called xMaP (flexible MaP descriptor) is
introduced. The descriptor is the advancement of the previously published translationally …

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

We have found that molecular shape and electrostatics, in conjunction with 2D structural
fingerprints, are important variables in discriminating classes of active and inactive …

Background PubChem provides a 3-D neighboring relationship, which involves finding the
maximal shape overlap between two static compound 3-D conformations, a computationally …

We recently published a high quality validation set for testing conformer generators,
consisting of structures from both the PDB and the CSD (Hawkins, PCD et al. J. Chem. Inf …

Abstract Herein, Generative Topographic Mapping (GTM) was challenged to produce planar
projections of the high‐dimensional conformational space of complex molecules (the 1LE1 …

Advantages like intuitive interpretation, objectivity, general applicability, and its easy,
automated calculation make the rmsd (root-mean-squared deviation) the measure of choice …

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 …