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Assessment of Computational Tools for Predicting Supramolecular Synthons
| Content Provider | MDPI |
|---|---|
| Author | Christer, Aakerӧy Sandhu, Bhupinder McLean, Ann Sinha, Abhijeet Desper, John |
| Copyright Year | 2021 |
| Description | The ability to predict the most likely supramolecular synthons in a crystalline solid is a valuable starting point for subsequently predicting the full crystal structure of a molecule with multiple competing molecular recognition sites. Energy and informatics-based prediction models based on molecular electrostatic potentials (MEPs), hydrogen-bond energies (HBE), hydrogen-bond propensity (HBP), and hydrogen-bond coordination (HBC) were applied to the crystal structures of twelve pyrazole-based molecules. HBE, the most successful method, correctly predicted 100% of the experimentally observed primary intermolecular-interactions, followed by HBP (87.5%), and HBC = MEPs (62.5%). A further HBC analysis suggested a risk of synthon crossover and synthon polymorphism in molecules with multiple binding sites. These easy-to-use models (based on just 2-D chemical structure) can offer a valuable risk assessment of potential formulation challenges. |
| Ending Page | 629 |
| Page Count | 18 |
| Starting Page | 612 |
| e-ISSN | 26248549 |
| DOI | 10.3390/chemistry3020043 |
| Journal | Chemistry |
| Issue Number | 2 |
| Volume Number | 3 |
| Language | English |
| Publisher | MDPI |
| Publisher Date | 2021-05-03 |
| Access Restriction | Open |
| Subject Keyword | Chemistry Atomic, Molecular and Chemical Physics Hydrogen-bond Propensity Hydrogen-bond Coordination Supramolecular Synthon Hydrogen-bond Energies Cambridge Structural Database Molecular Electrostatic Potential Pyrazoles |
| Content Type | Text |
| Resource Type | Article |
