Customizable Approach to Conformer Space Discretization using Torsion Angular Bin Strings (customTABS)
- 1Department of Chemistry and Applied Biosciences, ETH Zürich, Vladimir-Prelog-Weg 2, Zürich, Switzerland, 8093
Abstract
Conformational ensembles of small organic molecules are primarily determined by the rotameric states of their torsional or dihedral angles. The previously introduced concept of torsion angular bin strings (TABS) is a discrete vector representation of a molecule’s dihedral states, which therefore offer a quantitative description of such ensembles. Discretization of the torsional-angle space allows us to count distinct conformational states, giving an estimate of the upper limit of the expected conformational ensemble size (nTABS). In addition to nTABS being used as a qualitative measure of molecular flexibility, TABS itself is a way of grouping conformers of a molecule without picking thresholds. In the initial version of the TABS application, the discretization was based on crystal-structure derived torsion preferences, which may not be fully transferable to the conformational preferences in other environments. Here, we present the extension of the TABS framework to consider observed, system-specific distributions for the discretization of the conformational space. CustomTABS can be used to decompose the given conformational ensemble into the torsional states, which can be useful for clustering, importance ranking of dihedrals, or convergence analysis. We present the algorithmic solutions developed for the customTABS extension and demonstrate their application in clustering molecular dynamics (MD) trajectories and monitoring the convergence of the observed torsional space.
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BibTeX
@misc{braun2026customizable,
title = {{Customizable Approach to Conformer Space Discretization using Torsion Angular Bin Strings (customTABS)}},
author = {Jessica Braun and Enrico Ruijsenaars and Carl Schiebroek and Djahan Lamei and Paul Katzberger and Gregory A. Landrum and Sereina Riniker},
howpublished = {ChemRxiv},
year = {2026},
month = oct,
doi = {10.26434/chemrxiv.15010276/v1},
url = {https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010276/v1},
note = {CC BY},
}
RIS
TY - UNPB
TI - Customizable Approach to Conformer Space Discretization using Torsion Angular Bin Strings (customTABS)
AU - Jessica Braun
AU - Enrico Ruijsenaars
AU - Carl Schiebroek
AU - Djahan Lamei
AU - Paul Katzberger
AU - Gregory A. Landrum
AU - Sereina Riniker
PY - 2026
DA - 2026/10/12
PB - ChemRxiv
DO - 10.26434/chemrxiv.15010276/v1
UR - https://chemrxiv.org/doi/full/10.26434/chemrxiv.15010276/v1
AB - Conformational ensembles of small organic molecules are primarily determined by the rotameric states of their torsional or dihedral angles. The previously introduced concept of torsion angular bin strings (TABS) is a discrete vector representation of a molecule’s dihedral states, which therefore offer a quantitative description of such ensembles. Discretization of the torsional-angle space allows us to count distinct conformational states, giving an estimate of the upper limit of the expected conformational ensemble size (nTABS). In addition to nTABS being used as a qualitative measure of molecular flexibility, TABS itself is a way of grouping conformers of a molecule without picking thresholds. In the initial version of the TABS application, the discretization was based on crystal-structure derived torsion preferences, which may not be fully transferable to the conformational preferences in other environments. Here, we present the extension of the TABS framework to consider observed, system-specific distributions for the discretization of the conformational space. CustomTABS can be used to decompose the given conformational ensemble into the torsional states, which can be useful for clustering, importance ranking of dihedrals, or convergence analysis. We present the algorithmic solutions developed for the customTABS extension and demonstrate their application in clustering molecular dynamics (MD) trajectories and monitoring the convergence of the observed torsional space.
ER -