Recent Advances in Docking and Scoring

By Eva M. Krovat, Theodora M. Steindl, T. Langer. 2005

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Molecular Docking and Structure-Based Drug Design Strategies (2015, background): “The GA routine is recursively executed and, after a reasonable number of conformational search-and-evaluation cycles, converges to a conformation (chromosome) corresponding to the global energy minimum [36].”
Extra precision glide: docking and scoring incorporating a model of hydrophobic enclosure for protein-ligand complexes. (2006, background): “4 In the present paper, we focus on complexes where the ligand fits appropriately into the receptor, as judged by two factors: (1) the ability to make key hydrogen bonding and hydrophobic contacts and (2) the ability to achieve a reasonable root-mean-square deviation (RMSD), as compared to the…”
Virtual screening strategies in drug discovery: a critical review. (2013, background): “Some of the commonly used scoring functions can be grouped into three broad categories: force field-based, knowledge-based and empirical [69, 70].”