User contributions
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- 15:46, 17 March 2021 (diff | hist) . . (+2,194) . . How to dock in DOCK3.8
- 12:12, 12 March 2021 (diff | hist) . . (+3) . . AutoQSAR/DeepChem for billions of molecules (current)
- 12:12, 12 March 2021 (diff | hist) . . (+62) . . AutoQSAR/DeepChem for billions of molecules
- 12:11, 12 March 2021 (diff | hist) . . (-7) . . AutoQSAR/DeepChem for billions of molecules
- 12:10, 12 March 2021 (diff | hist) . . (+12) . . AutoQSAR/DeepChem for billions of molecules
- 12:09, 12 March 2021 (diff | hist) . . (+69) . . AutoQSAR/DeepChem for billions of molecules
- 12:01, 12 March 2021 (diff | hist) . . (0) . . AutoQSAR/DeepChem for billions of molecules (→Analyze prediction)
- 12:01, 12 March 2021 (diff | hist) . . (0) . . AutoQSAR/DeepChem for billions of molecules (→Analyze prediction)
- 12:00, 12 March 2021 (diff | hist) . . (+1) . . AutoQSAR/DeepChem for billions of molecules
- 12:00, 12 March 2021 (diff | hist) . . (+52) . . AutoQSAR/DeepChem for billions of molecules
- 11:59, 12 March 2021 (diff | hist) . . (+5,486) . . AutoQSAR/DeepChem for billions of molecules
- 10:56, 12 March 2021 (diff | hist) . . (0) . . N File:Figure dockscore for ML.png (current)
- 11:03, 11 March 2021 (diff | hist) . . (+41) . . How to dock in DOCK3.8
- 10:59, 11 March 2021 (diff | hist) . . (+1) . . How to dock in DOCK3.8
- 22:56, 10 March 2021 (diff | hist) . . (+105) . . How to dock in DOCK3.8
- 22:53, 10 March 2021 (diff | hist) . . (+7) . . How to dock in DOCK3.8
- 22:53, 10 March 2021 (diff | hist) . . (+36) . . How to dock in DOCK3.8
- 22:52, 10 March 2021 (diff | hist) . . (+8) . . How to dock in DOCK3.8
- 22:50, 10 March 2021 (diff | hist) . . (+1,803) . . How to dock in DOCK3.8
- 16:42, 8 March 2021 (diff | hist) . . (+143) . . FEP+ for GPCR
- 16:40, 8 March 2021 (diff | hist) . . (+67) . . FEP+ for GPCR
- 16:35, 8 March 2021 (diff | hist) . . (+71) . . FEP+ for GPCR
- 15:44, 8 March 2021 (diff | hist) . . (-23) . . FEP+ for GPCR
- 15:28, 8 March 2021 (diff | hist) . . (0) . . FEP+ for GPCR
- 15:28, 8 March 2021 (diff | hist) . . (0) . . FEP+ for GPCR
- 15:27, 8 March 2021 (diff | hist) . . (0) . . N File:SID analysis.png (current)
- 15:27, 8 March 2021 (diff | hist) . . (+109) . . FEP+ for GPCR
- 15:16, 8 March 2021 (diff | hist) . . (+979) . . FEP+ for GPCR
- 15:02, 8 March 2021 (diff | hist) . . (+38) . . FEP+ for GPCR
- 14:40, 26 February 2021 (diff | hist) . . (+2) . . FEP+ for GPCR
- 14:40, 26 February 2021 (diff | hist) . . (+5) . . FEP+ for GPCR
- 14:39, 26 February 2021 (diff | hist) . . (-7) . . FEP+ for GPCR
- 11:58, 26 February 2021 (diff | hist) . . (-15) . . DOCK 3.7 (→FEP+ and AutoQSAR/DeepChem with Schrodinger Suites)
- 11:57, 26 February 2021 (diff | hist) . . (-16) . . AutoQSAR/DeepChem for billions of molecules
- 11:56, 26 February 2021 (diff | hist) . . (+210) . . N AutoQSAR/DeepChem for billions of molecules (Created page with "2/25/2021 Ying Yang 1. Train a ML model based on smiles and scores (dock scores / FEP predicted values) 2. Apply the ML model to predict all molecules (smiles) of interest 3...")
- 11:54, 26 February 2021 (diff | hist) . . (+273) . . FEP+ for GPCR
- 11:51, 26 February 2021 (diff | hist) . . (+19) . . FEP+ for GPCR
- 11:51, 26 February 2021 (diff | hist) . . (-19) . . FEP+ for GPCR
- 11:50, 26 February 2021 (diff | hist) . . (+143) . . FEP+ for GPCR
- 11:48, 26 February 2021 (diff | hist) . . (0) . . N File:Workflow FEP.png (current)
- 11:48, 26 February 2021 (diff | hist) . . (+232) . . N FEP+ for GPCR (Created page with "2/25/2021 Ying Yang Steps for setting up a FEP prediction for membrane protein * Equilibration of complex structure (with confident binding pose) * Force field builder ...")
- 11:32, 26 February 2021 (diff | hist) . . (+126) . . DOCK 3.7
- 21:30, 21 October 2020 (diff | hist) . . (+493) . . N Calculate RMSD between two sets of molecules (eg, Crystal pose vs. docked pose) (Created page with "10/21/2020 Ying Script to calculate RMSD between two sets of molecules (mol2 format), modified from the openeye rmsd.py (https://docs.eyesopen.com/toolkits/python/_downloads/...") (current)
- 21:22, 21 October 2020 (diff | hist) . . (0) . . Other Useful Stuff (current)
- 21:21, 21 October 2020 (diff | hist) . . (+88) . . Other Useful Stuff
- 22:45, 5 October 2020 (diff | hist) . . (0) . . Another getposes.py (current)
- 22:44, 5 October 2020 (diff | hist) . . (+504) . . Another getposes.py
- 14:54, 5 August 2020 (diff | hist) . . (+65) . . Interaction Filtering (current)
- 14:54, 5 August 2020 (diff | hist) . . (0) . . N File:2d html.png (current)
- 14:52, 5 August 2020 (diff | hist) . . (+1) . . Interaction Filtering
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