Home Research COVID-19 Services Publications People Teaching Job Opening News Forum
Online Services

I-TASSER I-TASSER-MTD C-I-TASSER CR-I-TASSER QUARK C-QUARK LOMETS MUSTER CEthreader SEGMER DeepFold DeepFoldRNA FoldDesign COFACTOR COACH MetaGO TripletGO IonCom FG-MD ModRefiner REMO DEMO DEMO-EM SPRING COTH Threpp PEPPI BSpred ANGLOR EDock BSP-SLIM SAXSTER FUpred ThreaDom ThreaDomEx EvoDesign BindProf BindProfX SSIPe GPCR-I-TASSER MAGELLAN ResQ STRUM DAMpred

TM-score TM-align US-align MM-align RNA-align NW-align LS-align EDTSurf MVP MVP-Fit SPICKER HAAD PSSpred 3DRobot MR-REX I-TASSER-MR SVMSEQ NeBcon ResPRE TripletRes DeepPotential WDL-RF ATPbind DockRMSD DeepMSA FASPR EM-Refiner GPU-I-TASSER

BioLiP E. coli GLASS GPCR-HGmod GPCR-RD GPCR-EXP Tara-3D TM-fold DECOYS POTENTIAL RW/RWplus EvoEF HPSF THE-DB ADDRESS Alpaca-Antibody CASP7 CASP8 CASP9 CASP10 CASP11 CASP12 CASP13 CASP14

WDL-RF (weighted deep learning and random forest) is a novel pipeline for bioactivity prediction of GPCR-associated ligand molecules. In commercial drug design, virtual screening is acceptable only when the prediction accuracy is high. One of the outstanding issues with the bioactivity modeling is that the input to the model, a ligand, can be of arbitrary size, but most of the current predictors can only handle inputs of a fixed size. WDL-RF builds on a novel two-stage algorithm, with molecular fingerprint generated through a weighted deep learning method, followed by random forest based bioactivity assignments. The pipelins allows high-accuracy end-to-end learning of prediction pipelines whose inputs are of arbitrary size. The large-scale benchmark tests showed that the WDL-RF model has an average root-mean square error 1.42 and correlation coefficient 0.78, compared to the experimental measurements.


WDL-RF Online Server

Copy and paste your compound(s) below in SMILES format:
(Click here for an example input)

Or you can upload the file with the SMILES strings from your computer. Please format the file so that there is one SMILES string per line.

G Protein-Coupled Receptor:
Type of Run:
Activity Prediction Fingerprint Generation

E-mail: (mandatory)


Download WDL-RF



Reference

yangzhanglabumich.edu | (734) 647-1549 | 100 Washtenaw Avenue, Ann Arbor, MI 48109-2218