PyBindingCurve, Simulation, and Curve Fitting to Complex Binding Systems at Equilibrium
| Autor: | Steven Shave, Manfred Auer, Nhan T. Pham, Yan-Kai Chen |
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| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Source code
Computer science General Chemical Engineering media_common.quotation_subject 030303 biophysics Complex system Library and Information Sciences 01 natural sciences Article Computational science 03 medical and health sciences Software Simple (abstract algebra) 0103 physical sciences Computer Simulation MIT License 030304 developmental biology media_common computer.programming_language 0303 health sciences 010304 chemical physics Syntax (programming languages) Drug discovery business.industry Proteins General Chemistry Python (programming language) 0104 chemical sciences Computer Science Applications 010404 medicinal & biomolecular chemistry Curve fitting business computer |
| Zdroj: | Journal of Chemical Information and Modeling Shave, S, Chen, Y-K, Pham, N T & Auer, M 2021, ' PyBindingCurve, simulation, and curve fitting to complex binding systems at equilibrium ', Journal of Chemical Information and Modeling . https://doi.org/10.1021/acs.jcim.1c00216 |
| ISSN: | 1549-960X 1549-9596 |
| DOI: | 10.1021/acs.jcim.1c00216 |
| Popis: | Understanding multicomponent binding interactions in protein-ligand, protein-protein and competition systems is essential for fundamental biology and drug discovery. Hand deriving equations quickly becomes unfeasible when the number of components is increased, and direct analytical solutions only exist to a certain complexity. To address this problem and allow easy access to simulation, plotting and parameter fitting to complex systems at equilibrium, we present the Python package PyBindingCurve. We apply this software to explore homodimer and heterodimer formation culminating in the discovery that under certain conditions, homodimers are easier to break with an inhibitor than heterodimers and may also be more readily depleted. This is a potentially valuable and overlooked phenomenon of great importance to drug discovery. PyBindingCurve may be expanded to operate on any equilibrium binding system and allows definition of custom systems using a simple syntax. PyBindingCurve is available under the MIT license at: https://github.com/stevenshave/pybindingcurve as Python source code accompanied by examples and as an easily installable package within the Python Package Index. |
| Databáze: | OpenAIRE |
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