Case_study_1_mini #498 Blood-Brain Barrier Permeation Prediction

 
  This BBB permeation predictor is specially designed to classify whether a compound can cross the blood–brain barrier (BBB+) or not (BBB−).
  For more information on BBB and the prediction algorithm, please refer to Wikipedia and our paper.
Ligand 1 Paxlovid - AdaBoost Algorithm
With MACCS Fingerprint | Score: 1.89
-17.46 -14.55 -11.64 -8.73 -5.82 -2.91 0.0 2.91 5.82 8.73 11.64 14.55 Prediction Value -0.014 0.0 0.014 0.027 0.041 0.054 0.068 0.081 0.095 0.108 0.122 0.135 Density BBB- BBB+ Threshold 0.02 Score
With PubChem Fingerprint | Score: -1.58
-32.46 -27.05 -21.64 -16.23 -10.82 -5.41 0.0 5.41 10.82 16.23 21.64 27.05 Prediction Value -0.008 0.0 0.008 0.016 0.023 0.031 0.039 0.047 0.055 0.062 0.07 0.078 Density BBB- BBB+ Threshold 0 Score
With Molprint 2D Fingerprint | Score: 10.24
-23.05 -18.44 -13.83 -9.22 -4.61 -0.0 4.61 9.22 13.83 18.44 23.05 27.66 Prediction Value -0.01 0.0 0.01 0.02 0.03 0.04 0.05 0.06 0.07 0.08 0.09 0.1 Density BBB- BBB+ Threshold 0 Score
With FP2 Fingerprint | Score: -7.04
-37.0 -29.6 -22.2 -14.8 -7.4 -0.0 7.4 14.8 22.2 29.6 37.0 44.4 Prediction Value -0.006 0.0 0.006 0.011 0.017 0.023 0.029 0.034 0.04 0.046 0.051 0.057 0.063 Density BBB- BBB+ Threshold 0 Score
Ligand 1 Paxlovid - SVM Algorithm
With MACCS Fingerprint | Score: 0.01
-0.781 -0.669 -0.558 -0.446 -0.335 -0.223 -0.112 0.0 0.112 0.223 0.335 Prediction Value -1.002 0.0 1.002 2.005 3.007 4.01 5.012 6.014 7.017 8.019 9.022 10.024 11.026 Density BBB- BBB+ Threshold 0.02 Score
With PubChem Fingerprint | Score: 0.05
-2.0 -1.75 -1.5 -1.25 -1.0 -0.75 -0.5 -0.25 0.0 0.25 0.5 0.75 Prediction Value 0.0 0.445 0.89 1.335 1.78 2.225 2.67 3.115 3.56 4.005 4.45 4.895 Density BBB- BBB+ Threshold 0 Score
With Molprint 2D Fingerprint | Score: Computing...
-0.848 -0.565 -0.283 0.0 0.283 0.565 0.848 1.13 1.413 1.695 1.978 2.26 Prediction Value 0.0 1.635 3.27 4.905 6.54 8.175 9.81 11.445 13.08 14.715 16.35 17.985 Density BBB- BBB+ Threshold 0 Score
With FP2 Fingerprint | Score: -0.14
-1.668 -1.39 -1.112 -0.834 -0.556 -0.278 0.0 0.278 0.556 0.834 1.112 1.39 Prediction Value -0.62 0.0 0.62 1.24 1.86 2.48 3.1 3.72 4.34 4.96 5.58 6.2 6.82 Density BBB- BBB+ Threshold 0 Score
Ligand 2 Molnupiravir - AdaBoost Algorithm
With MACCS Fingerprint | Score: -0.18
-17.46 -14.55 -11.64 -8.73 -5.82 -2.91 0.0 2.91 5.82 8.73 11.64 14.55 Prediction Value -0.014 0.0 0.014 0.027 0.041 0.054 0.068 0.081 0.095 0.108 0.122 0.135 Density BBB- BBB+ Threshold 0.02 Score
With PubChem Fingerprint | Score: 11.57
-32.46 -27.05 -21.64 -16.23 -10.82 -5.41 0.0 5.41 10.82 16.23 21.64 27.05 Prediction Value -0.008 0.0 0.008 0.016 0.023 0.031 0.039 0.047 0.055 0.062 0.07 0.078 Density BBB- BBB+ Threshold 0 Score
With Molprint 2D Fingerprint | Score: -2.18
-23.05 -18.44 -13.83 -9.22 -4.61 -0.0 4.61 9.22 13.83 18.44 23.05 27.66 Prediction Value -0.01 0.0 0.01 0.02 0.03 0.04 0.05 0.06 0.07 0.08 0.09 0.1 Density BBB- BBB+ Threshold 0 Score
With FP2 Fingerprint | Score: 1.32
-37.0 -29.6 -22.2 -14.8 -7.4 -0.0 7.4 14.8 22.2 29.6 37.0 44.4 Prediction Value -0.006 0.0 0.006 0.011 0.017 0.023 0.029 0.034 0.04 0.046 0.051 0.057 0.063 Density BBB- BBB+ Threshold 0 Score
Ligand 2 Molnupiravir - SVM Algorithm
With MACCS Fingerprint | Score: -0.10
-0.781 -0.669 -0.558 -0.446 -0.335 -0.223 -0.112 0.0 0.112 0.223 0.335 Prediction Value -1.002 0.0 1.002 2.005 3.007 4.01 5.012 6.014 7.017 8.019 9.022 10.024 11.026 Density BBB- BBB+ Threshold 0.02 Score
With PubChem Fingerprint | Score: -0.46
-2.0 -1.75 -1.5 -1.25 -1.0 -0.75 -0.5 -0.25 0.0 0.25 0.5 0.75 Prediction Value 0.0 0.445 0.89 1.335 1.78 2.225 2.67 3.115 3.56 4.005 4.45 4.895 Density BBB- BBB+ Threshold 0 Score
With Molprint 2D Fingerprint | Score: Computing...
-0.848 -0.565 -0.283 0.0 0.283 0.565 0.848 1.13 1.413 1.695 1.978 2.26 Prediction Value 0.0 1.635 3.27 4.905 6.54 8.175 9.81 11.445 13.08 14.715 16.35 17.985 Density BBB- BBB+ Threshold 0 Score
With FP2 Fingerprint | Score: -0.05
-1.668 -1.39 -1.112 -0.834 -0.556 -0.278 0.0 0.278 0.556 0.834 1.112 1.39 Prediction Value -0.62 0.0 0.62 1.24 1.86 2.48 3.1 3.72 4.34 4.96 5.58 6.2 6.82 Density BBB- BBB+ Threshold 0 Score