1479-2-sp62q-LigandScoringProtocol_onlyFCFPL_nolossweights.txt

Name

deepScaffOpt_onlyFCFPL_nolossweights

Software

deepScaffOpt

Parameters

only FCFPL fingerprints (FCFP with 8192 bits) without weights in the loss function were used in this protocol.

Method

deepScaffOpt algorithm (still unpublished) trains multiple deep neural netwroks (DNNs) using up to 6 different descriptors (ECFPL, FCFPL, RDK5, 2Dpp, ErgFP, mol2vec). Each DNN is trained using as training set all ligands with binding affinities deposited in CHEMBL for this particular receptor. Only one descriptor is used to train each DNN. Then the best DNNs are selected automatically based on some empirical criteria and are combined to give a Meta-Predictor model. Many Meta-Predictor models are generated, each from a slightly different combination of DNNs. From the ensemble of different Meta-Predictor scorings, only the Meta-Predictor scoring that is closer to the average scores is retained.

Answer 1

No

Answer 2

Yes