Technology
What each computational step can - and cannot - tell you
In-silico evaluation is a cascade, and every stage has a different error profile. Being clear about that is how you avoid spending a synthesis budget on a false positive.
| Stage | What it tells you | What it does not |
|---|---|---|
| Library preparation and filtering | Which chemistry is worth considering and obtainable | Anything about activity |
| Docking | Plausible binding poses and a coarse ranking | Reliable affinity - docking scores are weak predictors |
| Consensus rescoring | A more robust ranking across scoring functions | Certainty; it reduces noise, not risk |
| Molecular dynamics | Whether a pose is stable and how the system behaves | Whether the compound is developable |
| Free-energy calculation | Relative binding affinity within a series, with useful accuracy | Cross-series comparison, reliably |
| ADMET prediction | Property and liability risk, early enough to act on | A substitute for in-vitro ADME |
| Experimental confirmation | Whether any of the above was right | - |
The point of the table
The last row is why we exist. Every stage above it is an argument; the bench is the evidence.
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