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

This work describes a procedure to build generative topographic maps (GTM) as 2D
representation of the conformational space (CS) of dipeptides. GTMs with excellent …

Small organic molecules are often flexible, ie, they can adopt a variety of low-energy
conformations in solution that exist in equilibrium with each other. Two main search …

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 …

We previously described BCL:: Conf, a knowledge-based conformation sampling algorithm
utilizing a small molecule fragment rotamer library derived from the Cambridge Structural …

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

SMILES strings and other classic 2D structural formats offer a convenient way to represent
molecules as a simplistic connection table, with the inherent advantages of ease of handling …

Background PubChem is a free and open public resource for the biological activities of small
molecules. With many tens of millions of both chemical structures and biological test results …

We developed a cheminformatics pipeline for the fully automated selection and extraction of
high-quality protein-bound ligand conformations from X-ray structural data. The pipeline …

Following previous efforts to render the Conformational Space (CS) of flexible compounds
by Generative Topographic Mapping (GTM), this polyvalent mapping technique is here …