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Table 1 Statistics for the Different Conformational Search Protocols

From: Bioactive conformational generation of small molecules: A comparative analysis between force-field and multiple empirical criteria based methods

Method Force Field Bioactive Conformation Reproduction Rate (%) No. Conf. per mol CPU time per mol(s)
   ≤ 0.5Å ≤ 1Å ≤ 1.5Å ≤ 2.0Å   
FFBM MMFF94 15.8 37.6 63.6 80.6 6 0.3
  Tripos 15.6 37.3 64.6 78.3 6 0.3
FFBM_MIN MMFF94 15.5 39.8 63.5 81.1 6 1.3
  Tripos 15.6 40.6 65.6 80.5 7 1.3
MECBM MMFF94 24.3 52.6 74.5 87.3 34 0.4
  Tripos 25.8 54.3 76.3 86.2 35 0.4
MECBM_MIN MMFF94 26.5 54.1 77.8 87.2 42 5.2
  Tripos 26.3 54.3 75.7 87.2 43 5.2
LMCS MMFFs 24.5 49.5 69.8 83.4 131 112.2
  OPLS-2005 24.4 49.1 71.1 84.9 165 106.8
MCMM MMFFs 43.6 71.8 86.5 94.3 523 41.7
  OPLS-2005 42.1 70.8 89.4 94.2 567 41.8
Torsional/Low-mode MMFFs 35.7 68.4 86.1 93.4 306 132.0
  OPLS-2005 37.9 68.5 86.6 93.5 354 125.9