Subsections

7.5 Scoring

7.5.1 Standard Scoring Functions

-shapegauss

Score molecules with Shapegauss.

Type: bool.
Default: false.

-plp

Score molecules with PLP.

Type: bool.
Default: false.

-chemgauss2

Score molecules with Chemgauss2.

Type: bool.
Default: false.

-chemgauss3

Score molecules with Chemgauss3.

Type: bool.
Default: false.

-chemscore

Score molecules with Chemscore.

Type: bool.
Default: false.

-oechemscore

Score molecules with OEChemscore.

Type: bool.
Default: false.

-screenscore

Score molecules with Screenscore.

Type: bool.
Default: false.

-cgo

Score molecules with CGO.

Type: bool.
Default: false.

When scoring with CGO the receptor file must contain a bound ligand.

-cgt

Score molecules with CGT.

Type: bool.
Default: false.

When scoring with CGT the receptor file must contain a bound ligand.

7.5.2 MASC Scoring Functions

-shapegauss_masc

Score molecule with the MASC variant of Shapegauss.

Alias: -masc_shapegauss.
Type: bool.
Default: false.

-plp_masc

Score molecule with the MASC variant of PLP.

Alias: -masc_plp.
Type: bool.
Default: false.

-chemgauss2_masc

Score molecule with the MASC variant of Chemgauss2.

Alias: -masc_chemgauss2.
Type: bool.
Default: false.

-chemgauss3_masc

Score molecule with the MASC variant of Chemgauss3.

Alias: -masc_chemgauss3.
Type: bool.
Default: false.

-chemscore_masc

Score molecule with the MASC variant of Chemscore.

Alias: -masc_chemscore.
Type: bool.
Default: false.

-oechemscore_masc

Score molecule with the MASC variant of OEChemscore.

Alias: -masc_oechemscore.
Type: bool.
Default: false.

-screenscore_masc

Score molecule with the MASC variant of Screenscore.

Alias: -masc_screenscore.
Type: bool.
Default: false.

-cgo_masc

Score molecule with the MASC variant of CGO.

Alias: -masc_cgo.
Type: bool.
Default: false.

-cgt_masc

Score molecule with the MASC variant of CGT.

Alias: -masc_cgt.
Type: bool.
Default: false.

-zapbind_masc

Score molecule with the MASC variant of Zapbind.

Alias: -masc_zapbind.
Type: bool.
Default: false.

				FRED Fast Rigid Exhaustive Docking

				FRED Fast Rigid Exhaustive Docking