Knowledge-based Optimization of Protein-Ligand-Complex Geometries
The aim of this work was to develop a tool to optimize insilico generated protein-ligand complexes according to DrugScore (DS) potentials. DS is typically used to rescore ligand geometries that were generated by docking. Thus, these poses are optimized according to the scoring function used by the s...
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20 (2023), 144 (2022), 193 (2021), 203 (2020), 225 (2019), 166 (2018)