Atom Type Independent Modeling of the Conformational Energy of Benzylic, Allylic, and Other Bonds Adjacent to Conjugated Systems

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dc.contributor.authorChampion, Candide
dc.contributor.authorBarigye, Stephen J.
dc.contributor.authorLabute, Paul
dc.contributor.authorMoitessier, Nicolas
dc.date.accessioned2023-02-09T14:41:46Z
dc.date.available2023-02-09T14:41:46Z
dc.date.issued2019
dc.description.abstractApplications of computational methods to predict binding affinities for protein/drug complexes are routinely used in structure-based drug discovery. Applications of these methods often rely on empirical force fields (FFs) and their associated parameter sets and atom types. However, it is widely accepted that FFs cannot accurately cover the entire chemical space of drug-like molecules, due to the restrictive cost of parametrization and the poor transferability of existing parameters. To address these limitations, initiatives have been carried out to develop more transferable methods, in order to allow for more rigorous descriptions of any drug-like molecule. We have previously reported H-TEQ, a method which does not rely on atom types and incorporates well established chemical principles to assign parameters to organic molecules. The previous implementation of H-TEQ (a torsional barrier prediction method) only covered saturated and lone pair containing molecules; here, we report our efforts to incorporate conjugated systems into our model. The next step was the evaluation of the introduction of unsaturations. The developed model (H-TEQ3.0) has been validated on a wide variety of molecules containing heteroaromatic groups, alkyls, and fused ring systems. Our method performs on par with one of the most commonly used FFs (GAFF2), without relying on atom types or any prior parametrization.en_US
dc.identifier.citationChampion, C., Barigye, S. J., Wei, W., Liu, Z., Labute, P., & Moitessier, N. (2019). Atom type independent modeling of the conformational energy of benzylic, allylic, and other bonds adjacent to conjugated systems. Journal of chemical information and modeling, 59(11), 4750-4763.https://doi.org/10.1021/acs.jcim.9b00581en_US
dc.identifier.urihttps://nru.uncst.go.ug/handle/123456789/7683
dc.language.isoenen_US
dc.publisherJournal of chemical information and modelingen_US
dc.subjectAtom Typeen_US
dc.subjectConformational Energyen_US
dc.subjectConjugated Systemsen_US
dc.titleAtom Type Independent Modeling of the Conformational Energy of Benzylic, Allylic, and Other Bonds Adjacent to Conjugated Systemsen_US
dc.typeArticleen_US
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