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Dylan 1
Dylan 1
R2
H
R1 N
N R3
H
O
2D models evaluate molecular
topology
• Molecules in the dataset were assigned a fingerprint
• 189 descriptors were used
• Correlated with activity
aromatic ring center
O
H
N N,N distance = 2
N
H
O
hydrogen bond acceptor
hydrogen bond donor
Refinement of model
• Models to predict activity were generated
• Weighting of descriptors varied to increase q2
Visualization of refinement
Robustness of QSAR models
• Best models are cross-checked against randomized
datasets
• Low q2 of shuffled data supports statistical
significance of models
Validating models with test set
• Best models (q2 > 0.5) were tested on 14 additional
compounds
• Not all statistically significant models (high q2) were
highly predictive (high R2)
Predictive results
• Best models were reasonably predictive for the ED50
of test set
Conclusions
• 2. The QSAR models that were generated have ambiguous implications about
the real-world criteria for FAA that are highly active. This derives from the 2D
methods used to generate these models. Discuss the relative advantages and
disadvantages of 2D vs. 3D methods in terms of interpreting the computational
output.