PROJECT #13429 FOLDING AT HOME PPD DATABASE

FOLDING FOR: COVID-19

PPDDB data as of Saturday, 28 November 2020 23:23:11

PROJECT SUMMARY

https://www.youtube.com/watch?v=VnyaAmM1nhEThese projects are rapid sprints of relative alchemical free energy calculations for prioritizing compound designs from chemists from the COVID Moonshot for synthesis. Top-scoring molecules will be made and tested in a laboratory by the COVID Moonshot as it works to develop an open science patent-free inexpensive therapy for COVID-19 that shuts down the essential SARS-CoV-2 main viral protease

The COVID Moonshot has already made and tested hundreds of compounds, and is pursuing several good lead series. You can see their progress in real time here:
https://covid.postera.ai/covid/submissions/compounds

To learn more about what the Moonshot is and how it came about, you can read our blog post or watch this video.

In addition to helping us prioritize compounds, you can help us purchase more compounds for synthesis at cost from Enamine by sponsoring our GoFundMe page for patent-free open science COVID-19 drug discovery! This is a radical new approach to drug discovery that aims to rapidly produce inexpensive new therapies.

 

SARS-CoV-2 main viral protease

SARS-CoV-2 main viral potease (Mpro) with ligand bound, from the RCSB

PROJECT INFO

Manager(s): Dr. John Chodera

Institution: Memorial Sloan Kettering Cancer Center

Project URL: http://choderalab.org

PROJECT WORK UNIT SUMMARY

Atoms: 4,082

Core: OPENMM_22

Status: Beta

PROJECT FOLDING PPD AVERAGES BY GPU

Model Make GPU PPD
(Average)
Points WU
(Average)
WUs Day
(Average)
WU Time
(Average)
GeForce GTX 1070 Mobile Nvidia GP104M 949,816 18,306 51.89 0 hrs 28 mins
GeForce GTX 1080 Mobile Nvidia GP104M 898,268 17,180 52.29 0 hrs 28 mins
GeForce GTX 960 Nvidia GM206 736,761 16,880 43.65 1 hrs 33 mins
GeForce GTX 970 Nvidia GM204 606,499 15,616 38.84 1 hrs 37 mins
GeForce GTX 980 Nvidia GM204 571,312 15,440 37.00 1 hrs 39 mins
GeForce GTX 1050 Ti Mobile Nvidia GP107M 554,904 15,394 36.05 1 hrs 40 mins
GeForce GTX 660 Ti Nvidia GK104 350,558 12,791 27.41 1 hrs 53 mins
GeForce GTX 780 Ti Nvidia GK110 347,615 12,865 27.02 1 hrs 53 mins
GeForce GTX 1050 Mobile Nvidia GP107M 337,938 12,276 27.53 1 hrs 52 mins
GeForce GTX 750 Ti Nvidia GM107 333,808 12,894 25.89 1 hrs 56 mins
GeForce GTX 760 Nvidia GK104 278,024 11,757 23.65 1 hrs 1 mins
GeForce GT 1030 Nvidia GP108 254,617 11,560 22.03 1 hrs 5 mins
Radeon RX Vega 56/64 AMD Vega 10 XL/XT 221,444 10,927 20.27 1 hrs 11 mins
Radeon VII AMD Vega 20 215,925 10,975 19.67 1 hrs 13 mins
Radeon RX 470/480/570/580/590 AMD Ellesmere XT 185,345 10,579 17.52 1 hrs 22 mins
GeForce MX150 Nvidia GP108 169,658 10,132 16.74 1 hrs 26 mins
GeForce GTX 960M Nvidia GM107 168,341 10,226 16.46 1 hrs 27 mins
GeForce GTX 770 Nvidia GK104 140,326 9,752 14.39 2 hrs 40 mins
Radeon R9 200/300X Series AMD Hawaii 117,316 9,021 13.00 2 hrs 51 mins
Radeon R9 200/300 Series AMD Hawaii 116,050 8,488 13.67 2 hrs 45 mins
Radeon R9 280/HD 7900/8950 AMD Tahiti PRO 98,001 8,101 12.10 2 hrs 59 mins
Radeon HD 7800 AMD Pitcairn 95,913 8,475 11.32 2 hrs 7 mins
Quadro K4000 Nvidia GK104 88,631 8,215 10.79 2 hrs 13 mins
GeForce GTX 560 Ti Nvidia GF114 83,835 8,125 10.32 2 hrs 20 mins
Radeon R9 Fury X AMD Fiji XT 76,102 7,841 9.71 2 hrs 28 mins
GeForce GTX 460 v2 Nvidia GF114 65,249 7,102 9.19 3 hrs 37 mins
Radeon RX Vega M XL AMD Vega 63,752 5,917 10.77 2 hrs 14 mins
Radeon RX 460 AMD Baffin XT 55,456 4,172 13.29 2 hrs 48 mins
GeForce GT 640 Nvidia GK107 51,791 6,868 7.54 3 hrs 11 mins
GeForce GTX 550 Ti Nvidia GF116 48,403 6,456 7.50 3 hrs 12 mins
GeForce GTS 450 Nvidia GF106 40,045 6,371 6.29 4 hrs 49 mins
GeForce GT 710 Nvidia GK208B 33,584 6,030 5.57 4 hrs 19 mins
Radeon RX Vega gfx902 AMD raven 18,040 4,172 4.32 6 hrs 33 mins

PROJECT FOLDING PPD AVERAGES BY CPU (BETA TEST)

CPU Model Make Logical
Processors (LP)
PPD-PLP
AVG PPD per 1 LP
ALL LP-PPD
(Estimated)
 

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