| Autor: |
Syrlybaeva Raulia R., Talipov Marat R. |
| Jazyk: |
angličtina |
| Rok vydání: |
2019 |
| Předmět: |
|
| Zdroj: |
Computational and Mathematical Biophysics, Vol 7, Iss 1, Pp 121-134 (2019) |
| Druh dokumentu: |
article |
| ISSN: |
2544-7297 |
| DOI: |
10.1515/cmb-2019-0009 |
| Popis: |
A new CBSF empirical scoring function for the estimation of binding energies between proteins and small molecules is proposed in this report. The final score is obtained as a sum of three energy terms calculated using descriptors based on a simple counting of the interacting protein-ligand atomic pairs. All the required weighting coefficients for this method were derived from a pretrained neural network. The proposed method demonstrates a high accuracy and reproduces binding energies of protein-ligand complexes from the CASF-2016 test set with a standard deviation of 2.063 kcal/mol (1.511 log units) and an average error of 1.682 kcal/mol (1.232 log units). Thus, CBSF has a significant potential for the development of rapid and accurate estimates of the protein-ligand interaction energies. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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