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Similarity-driven flexible ligand docking

✍ Scribed by Xavier Fradera; Ronald M.A. Knegtel; Jordi Mestres

Book ID
102663345
Publisher
John Wiley and Sons
Year
2000
Tongue
English
Weight
577 KB
Volume
40
Category
Article
ISSN
0887-3585

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πŸ“œ SIMILAR VOLUMES

Flexible ligand docking: A multistep str
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A flexible ligand docking protocol based on a divide-and-conquer strategy is investigated. This approach first separates total search space into conformation and orientation space. It uses a grid-based method to sample the conformation of an unbound ligand and to select the lowenergy conformers. Rig

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A novel procedure for docking ligands in a flexible binding site is presented. It relies on conjugate gradient minimization, during which nonbonded interactions are gradually switched on. Short Monte Carlo minimization runs are performed on the most promising candidates. Solvation is implicitly take