How do you choose ligands for docking?
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| Papers (6) | Insight |
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63 Citations | Furthermore, reducing the size of the structural ensemble can cut computational costs, and removing the structures that can bind few ligands well could enrich the number of true actives identified by ensemble docking. |
| This approach for identifying the most important points of interaction between proteins and their ligands can equally well be used in other docking and design techniques. | |
| While much recent effort has focused on improving scoring functions for protein-ligand docking, our results indicate that improving the representation of the chemistry of proteins and their ligands is another avenue that can lead to significant improvements in the identification, docking, and scoring of ligands. | |
165 Citations | The methods are practically applicable for rational design of ligands and for high-throughput virtual screening and offer competitive performance to many structure-based docking algorithms. |
212 Citations | Improved treatment of partial atomic charges and desolvation energies in database docking appears feasible and leads to better distinction of true ligands. |
| Therefore, DINC could be used as an alternative protocol for docking large ligands. |
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