User contributions for Yingyang

17 March 2021

• 22:4622:46, 17 March 2021 diff hist +2,194‎ How to dock in DOCK3.8 ‎No edit summary

12 March 2021

• 19:1219:12, 12 March 2021 diff hist +3‎ AutoQSAR/DeepChem for billions of molecules ‎No edit summary current
• 19:1219:12, 12 March 2021 diff hist +62‎ AutoQSAR/DeepChem for billions of molecules ‎No edit summary
• 19:1119:11, 12 March 2021 diff hist −7‎ AutoQSAR/DeepChem for billions of molecules ‎No edit summary
• 19:1019:10, 12 March 2021 diff hist +12‎ AutoQSAR/DeepChem for billions of molecules ‎No edit summary
• 19:0919:09, 12 March 2021 diff hist +69‎ AutoQSAR/DeepChem for billions of molecules ‎No edit summary
• 19:0119:01, 12 March 2021 diff hist 0‎ AutoQSAR/DeepChem for billions of molecules ‎ →‎Analyze prediction
• 19:0119:01, 12 March 2021 diff hist 0‎ AutoQSAR/DeepChem for billions of molecules ‎ →‎Analyze prediction
• 19:0019:00, 12 March 2021 diff hist +1‎ AutoQSAR/DeepChem for billions of molecules ‎No edit summary
• 19:0019:00, 12 March 2021 diff hist +52‎ AutoQSAR/DeepChem for billions of molecules ‎No edit summary
• 18:5918:59, 12 March 2021 diff hist +5,486‎ AutoQSAR/DeepChem for billions of molecules ‎No edit summary
• 17:5617:56, 12 March 2021 diff hist 0‎ N File:Figure dockscore for ML.png ‎No edit summary current

11 March 2021

• 18:0318:03, 11 March 2021 diff hist +41‎ How to dock in DOCK3.8 ‎No edit summary
• 17:5917:59, 11 March 2021 diff hist +1‎ How to dock in DOCK3.8 ‎No edit summary
• 05:5605:56, 11 March 2021 diff hist +105‎ How to dock in DOCK3.8 ‎No edit summary
• 05:5305:53, 11 March 2021 diff hist +7‎ How to dock in DOCK3.8 ‎No edit summary
• 05:5305:53, 11 March 2021 diff hist +36‎ How to dock in DOCK3.8 ‎No edit summary
• 05:5205:52, 11 March 2021 diff hist +8‎ How to dock in DOCK3.8 ‎No edit summary
• 05:5005:50, 11 March 2021 diff hist +1,803‎ How to dock in DOCK3.8 ‎No edit summary

8 March 2021

• 23:4223:42, 8 March 2021 diff hist +143‎ FEP+ for GPCR ‎No edit summary
• 23:4023:40, 8 March 2021 diff hist +67‎ FEP+ for GPCR ‎No edit summary
• 23:3523:35, 8 March 2021 diff hist +71‎ FEP+ for GPCR ‎No edit summary
• 22:4422:44, 8 March 2021 diff hist −23‎ FEP+ for GPCR ‎No edit summary
• 22:2822:28, 8 March 2021 diff hist 0‎ FEP+ for GPCR ‎No edit summary
• 22:2822:28, 8 March 2021 diff hist 0‎ FEP+ for GPCR ‎No edit summary
• 22:2722:27, 8 March 2021 diff hist 0‎ N File:SID analysis.png ‎No edit summary current
• 22:2722:27, 8 March 2021 diff hist +109‎ FEP+ for GPCR ‎No edit summary
• 22:1622:16, 8 March 2021 diff hist +979‎ FEP+ for GPCR ‎No edit summary
• 22:0222:02, 8 March 2021 diff hist +38‎ FEP+ for GPCR ‎No edit summary

26 February 2021

• 21:4021:40, 26 February 2021 diff hist +2‎ FEP+ for GPCR ‎No edit summary
• 21:4021:40, 26 February 2021 diff hist +5‎ FEP+ for GPCR ‎No edit summary
• 21:3921:39, 26 February 2021 diff hist −7‎ FEP+ for GPCR ‎No edit summary
• 18:5818:58, 26 February 2021 diff hist −15‎ DOCK 3.7 ‎ →‎FEP+ and AutoQSAR/DeepChem with Schrodinger Suites
• 18:5718:57, 26 February 2021 diff hist −16‎ AutoQSAR/DeepChem for billions of molecules ‎No edit summary
• 18:5618:56, 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..."
• 18:5418:54, 26 February 2021 diff hist +273‎ FEP+ for GPCR ‎No edit summary
• 18:5118:51, 26 February 2021 diff hist +19‎ FEP+ for GPCR ‎No edit summary
• 18:5118:51, 26 February 2021 diff hist −19‎ FEP+ for GPCR ‎No edit summary
• 18:5018:50, 26 February 2021 diff hist +143‎ FEP+ for GPCR ‎No edit summary
• 18:4818:48, 26 February 2021 diff hist 0‎ N File:Workflow FEP.png ‎No edit summary current
• 18:4818:48, 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 ..."
• 18:3218:32, 26 February 2021 diff hist +126‎ DOCK 3.7 ‎No edit summary

22 October 2020

• 04:3004:30, 22 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
• 04:2204:22, 22 October 2020 diff hist 0‎ Other Useful Stuff ‎No edit summary current
• 04:2104:21, 22 October 2020 diff hist +88‎ Other Useful Stuff ‎No edit summary

6 October 2020

• 05:4505:45, 6 October 2020 diff hist 0‎ Another getposes.py ‎No edit summary current
• 05:4405:44, 6 October 2020 diff hist +504‎ Another getposes.py ‎No edit summary

5 August 2020

• 21:5421:54, 5 August 2020 diff hist +65‎ Interaction Filtering ‎No edit summary
• 21:5421:54, 5 August 2020 diff hist 0‎ N File:2d html.png ‎No edit summary current
• 21:5221:52, 5 August 2020 diff hist +1‎ Interaction Filtering ‎No edit summary