DLM: Quantify diversity using graph similarity then eventually incorporate WBO
CB: LINGOS LINGOs - graph based similarity based on the SMILES string (Citation to LINGOs method: Link)
DLM: Why should we use LINGOS LINGOs versus graph fingerprint similarity?
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DLM: Then let’s proceed with graph fingerprint similarity.
DLM: We have Bayers patented collection and has higher similarity within its data set to the other data sets.
DS: We are running 1000 torsion drives for Silicon Therapeutics in QCA. It could be a good data set to use for upcoming fitting, although we might want to consider running Fragmenter on the data set.
DLM: We should make sure to consider updating the benchmark set for training.