Tag: featurization

A Quantitative Metric for Organic Radical Persistence Using Thermodynamic and Kinetic Features.

Sowndarya, S. S. V.; St. John, P. C.; Paton, R. S. Chem. Sci. 2021, Advance Article, DOI: 10.1039/D1SC02770K


DBSTEP is a python package for obtaining DFT-Based Steric Parameters from 3-dimensional chemical structures. It can parse the outputs from most computational chemistry programs and other common molecular structure file formats. Steric properties can either be obtained exactly or by using a Cartesian grid, the latter approach being amenable to the featurization of a molecular isodensity surface (DBSTEP can process wavefunction files) rather than using classical atomic radii. Currently,  traditional Sterimol parameters (L, Bmin, Bmax) and percent buried volume parameters are implemented, as well as  our novel steric parameter vectors Sterimol2vec and vol2vec. This package is designed for use on the command line or alternatively implemented in a Python script for use in a computational workflow to collect steric parameters.

Conformational Effects on Physical-Organic Descriptors – the Case of Sterimol Steric Parameters.

Brethomé, A. V.; Fletcher, S. P.; Paton, R. S. ACS Catal. 2019, 9, 2313–2323

Retooling Asymmetric Conjugate Additions for Sterically Demanding Substrates with an Iterative Data-Driven Approach.

Brethomé, A. V.; Paton, R. S.; Fletcher, S. P. ACS Catal. 2019, 9, 7179–7187

Formation of quaternary centres by copper catalysed asymmetric conjugate addition to β-substituted cyclopentenones with the aid of a quantitative structure–selectivity relationship.

Ardkhean, R.; Mortimore, M.; Paton, R. S.; Fletcher. S. P. Chem. Sci. 2018, 9, 2628–2632

Correlating Reactivity and Selectivity to Cyclopentadienyl Ligand Properties in Rh(III)-Catalyzed C−H Activation Reactions — An Experimental and Computational Study.

Piou, T.; Romanov-Michailidis, F.; Romanova-Michaelides, M.; Jackson, K. E.; Semakul, N.; Taggart, T. D.; Newell, B. S.; Rithner, C. D.; Paton, R. S.; Rovis, T. J. Am. Chem. Soc. 2017, 39, 1296–1310

Enantioselective Conjugate Addition Catalyzed by a Copper-Phosphoramidite Complex: Computational and Experimental Exploration of Asymmetric Induction.

Ardkhean, R.; Roth, P. M. C.; Maksymowicz, R. M.; Curran, A.; Peng, Q.; Paton, R. S.; Fletcher, S. P. ACS Catal. 2017, 7, 6729–6737