Skip to main content

Table 1 The shortened names for combinations of features for SCPINN and MCPINN

From: Multi-channel PINN: investigating scalable and transferable neural networks for drug discovery

Model name

Channel type

Compound feature

Protein feature

\(SC_1\)

Single-channel

SMILES

AA sequence

\(SC_2\)

SMILES

ProtVec

\(SC_3\)

Mol2vec

AA sequence

\(SC_4\)

Mol2vec

ProtVec

\(SC_5\)

ECFP

AA sequence

\(SC_6\)

ECFP

ProtVec

\(MC_1\)

Multi-channel for protein

SMILES

AA sequence and ProtVec

\(MC_2\)

Mol2vec

AA sequence and ProtVec

\(MC_3\)

ECFP

AA sequence and ProtVec

\(MC_4\)

Multi-channel for compound

SMILES and Mol2vec

AA sequence

\(MC_5\)

SMILES and Mol2vec

ProtVec

\(MC_6\)

SMILES and ECFP

AA sequence

\(MC_7\)

SMILES and ECFP

ProtVec

\(MC_8\)

Multi-channel for both features

SMILES and Mol2vec

AA sequence and ProtVec

\(MC_9\)

SMILES and ECFP

AA sequence and ProtVec