Evaluation of PMF scoring in docking weak ligands to the FK506 binding protein.
By Ingo Muegge, Y. Martin, Philip J. Hajduk, Stephen W. Fesik. 1999
Subfields: Computational Chemistry & Drug Discovery
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In Computational Chemistry & Drug Discovery
- Gerhard Klebe
- Holger Gohlke
- Manfred Hendlich
- Anastasiia V. Sadybekov
- António J. M. Ribeiro
- Kenneth M. Merz Jr.
- Rui P. P. Neves
- Pedro Alexandrino Fernandes
Citations in the corpus
- Molecular Docking and Structure-Based Drug Design Strategies (2015, neutral): “Empirical Knowledge-Based DOCK [32] AutoDock [34] SMoG [82] AutoDock [34] GlideScore [37] DrugScore [62] GoldScore [35] ChemScore [60] PMF_Score [83] ICM [46] X_Score [66] MotifScore [84] LigandFit [47] F_Score [73] RF_Score [85] Molegro Virtual Docker [48] Fresno [75] PESD_SVM [86] SYBYL_G-Score…”
- Computational approaches streamlining drug discovery (2023, background): “This is usually an iterative process involving custom ligand design and synthesis that can take many years 134,138 .”
- Knowledge-based scoring function to predict protein-ligand interactions. (2000, methodology): “The scoring function was further evaluated by docking weak-binding ligands to the FK506-binding protein (Muegge et al., 1999).”
- Protein-ligand docking in the new millennium--a retrospective of 10 years in the field. (2013, background): “Historically, most of these comparisons have been made in terms of their ability to reproduce the X-ray pose of selected ligands [8, 18, 21, 32-50], their capability to predict binding free energies from the best-scored pose [16, 21, 24, 27, 28, 35, 51-56], or their ability to identify known binders”
- High throughput docking for library design and library prioritization (2001, background): “38,39 Two values are reported as measures of the success of the two scores in pulling out actives.”
- Protein–ligand docking: Current status and future challenges (2006, background): “There have been many studies comparing such programs in terms of the accuracy in reproducing the X-ray pose of selected ligands, the capacity to predict binding free energies from the best-scored pose, and the ability to discriminate known binders from randomly chosen molecules in virtual screening ”