AI-powered tools, comprehensive dictionary, and best practices for scientist-data scientist collaboration
"Can you analyze this data for significance? The results look promising."
"Can you perform statistical analysis to determine if the 2.3-fold increase in binding affinity vs. control is statistically significant? We have n=6 per group across 3 independent experiments. Need to account for multiple comparisons since we tested 5 compounds."
"The model has 73% accuracy with precision of 0.85 and recall of 0.62. The AUC is 0.78."
"Our screening model correctly identifies 73% of compounds overall. When it predicts a compound is active, it's right 85% of the time (few false positives). However, it misses 38% of truly active compounds (more false negatives). This means it's good for prioritizing hits but you may want to test some 'negative' predictions too."
"We saw good activity with nice dose-response curves. The compound was quite potent and selective."
"We observed dose-dependent inhibition with IC50 = 2.3 μM (95% CI: 1.8-2.9 μM, n=9). The dose-response curve fit well (R² = 0.94). Compound showed 15-fold selectivity vs. closest off-target (IC50 = 35 μM)."
Scientist: "The correlation isn't great."
Data Scientist: "The model needs more features."
Scientist: "The correlation between binding affinity and cell activity is r=0.43, weaker than we hoped."
Data Scientist: "We need additional molecular descriptors beyond just binding data to improve prediction accuracy."
Common questions from bench scientists about computational and statistical concepts in drug discovery.
When we find that two measurements are correlated (e.g., higher binding affinity correlates with better cell activity), it doesn't prove that one causes the other. There could be:
For experiments: To establish causation, you'd need controlled experiments where you manipulate binding (e.g., through specific mutations) and measure the effect on cell activity.
Quick rules of thumb:
Better approach: Power analysis before the experiment. Tell your data scientist:
Always include:
Why it matters: These details affect which statistical tests are appropriate and how to interpret results.
Apply corrections when:
Don't overcorrect: If you have one primary hypothesis and several secondary analyses, you might only correct the secondary ones.
Discuss with your data scientist: The appropriate correction depends on your experimental goals and how the tests relate to each other.
In simple terms: The computational model memorized the training compounds too well and won't predict new compounds accurately.
Why it happens:
For your project: You'll need either more diverse training compounds or a simpler model. The current model predictions for new compounds may not be reliable.