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Orientational sampling and rigid-body minimization in molecular docking

✍ Scribed by Elaine C. Meng; Daniel A. Gschwend; Jeffrey M. Blaney; Dr. Irwin D. Kuntz

Book ID
118285906
Publisher
John Wiley and Sons
Year
1993
Tongue
English
Weight
929 KB
Volume
17
Category
Article
ISSN
0887-3585

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πŸ“œ SIMILAR VOLUMES

Orientational sampling and rigid-body mi
Orientational sampling and rigid-body minimization in molecular docking revisited: On-the-fly optimization and degeneracy removal
✍ Daniel A. Gschwend; Irwin D. Kuntz πŸ“‚ Article πŸ“… 1996 πŸ› Springer Netherlands 🌐 English βš– 961 KB

Strategies for computational association of molecular components entail a compromise between configurational exploration and accurate evaluation. Following the work of Meng et al. [Proteins, 17 (1993) 266], we investigate issues related to sampling and optimization in molecular docking within the co