2024-08-28 FF fitting meeting

OpenEye toolkit versions

JW

• LW - move to update but make sure the eliminated molecules aren’t critical to coverage

• DM and LMI - agree

• BW – Part that I wasn’t sure about was whether this was responsible for my inability to reproduce Sage refit. Those are all from optimizaiton training data. AFAIK these 13 mols are the only difference.

• DM – sounds good.

• LW – Can we confirm that the issue is chiral nitrogen bound to aromatic ring? There were more than 13 molecules matching that pattern.

  • "[#7X3!R&!$([*H2])&!$(*-[#6X4H3])&!$(*~[#8X1]):1]-[a:2]" - 600 hits

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• JW – I will try to reproduce issue and see if it’s a clear cheminformatics interface bug. If it’s not, who should I pitch this to on fitting team?

• LW – Myself and BW. BW can run coverage checker to see how many mols are affected.

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