Table 2 Summary of REINVENT 4 scoring functions
From: Reinvent 4: Modern AI–driven generative molecule design
Component name1 | Description |
|---|---|
Qed | QED drug-likeness score (RDKit) |
SlogP | Crippen SLogP (RDKit) |
MolecularWeight | Molecular weight (RDKit) |
TPSA | Topological polar surface area (RDKit) |
GraphLength | Topological distance (RDKit) |
NumAtomStereoCenters | Number of stereo centers (RDKit) |
HBondAcceptors | Number of hydrogen bond acceptors (RDKit) |
HBondDonors | Number of hydrogen bond donors (RDKit) |
NumRotBond | Number of rotatable bonds (RDKit) |
Csp3 | Fraction of sp3 carbons (RDKit) |
Numsp | Number of sp hybridized atoms (RDKit) |
Numspb | Number of sp2 hybridized atoms (RDKit) |
Numspc | Number of sp3 hybridized atoms (RDKit) |
NumHeavyAtoms | Number of heavy atoms (RDKit) |
NumHeteroAtoms | Number of hetero atoms (RDKit) |
NumRings | Number of total rings (RDKit) |
NumAromaticRings | Number of aromatic rings (RDKit) |
NumAliphaticRings | Number of aliphatic rings (RDKit) |
GroupCount d | Count how many times the SMARTS pattern is found (RDKit) |
PMI d | Principal moment of inertia to assess dimensionality (RDKit) |
TanimotoDistance | Tanimoto distance using the Morgan fingerprint (RDKit) |
MatchingSubstructure | penalty applied to final score when SMARTS pattern is found (RDKit) |
ReactionFilter d | Reaction filter for Libinvent, applied to total score (RDKit) |
CustomAlerts | SMARTS substructure filter applied to the total score (RDKit) |
DockStream | Docking interface [65] (see text for supported docking software) |
Lcolos | Generic interface to Icolos workflow manager [74] |
Maize d | Generic interface to Maize workflow manager1 (replaces Icolos) |
Qptuna d | QSAR models with Qptuna3 |
ChemProp d | |
MMP d | Matched molecular pairs [77] |
ROCSSimilarity | ROCS [75] |
SAScore d | Synthesizability score [76] |
ExternalProcess d | Generic component to run an external process for scoring |
REST | Generic REST interface |