PROJECT #13428 FOLDING AT HOME PPD DATABASE

FOLDING FOR: COVID-19

PPDDB data as of Saturday, 28 November 2020 22:51:10

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: 89,709

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 RTX 3090 Nvidia GA102 5,449,056 283,487 19.22 1 hrs 15 mins
GeForce RTX 3080 10GB / 20GB Nvidia GA102 5,095,162 279,630 18.22 1 hrs 19 mins
GeForce RTX 2080 Ti Rev. A Nvidia TU102 4,483,616 269,182 16.66 1 hrs 26 mins
TITAN RTX Nvidia TU102 3,726,777 252,824 14.74 2 hrs 38 mins
GeForce RTX 2080 Ti Nvidia TU102 3,579,122 250,090 14.31 2 hrs 41 mins
GeForce RTX 2080 Super Nvidia TU104 3,094,575 237,320 13.04 2 hrs 50 mins
GeForce RTX 2080 Rev. A Nvidia TU104 3,029,560 235,449 12.87 2 hrs 52 mins
GeForce RTX 3070 Nvidia GA104 2,967,022 233,025 12.73 2 hrs 53 mins
Radeon RX 6800/6800 XT / 6900 XT AMD Navi 21 2,786,999 228,353 12.20 2 hrs 58 mins
TITAN Xp Nvidia GP102 2,640,846 219,281 12.04 2 hrs 60 mins
GeForce RTX 2080 Nvidia TU104 2,478,595 221,309 11.20 2 hrs 9 mins
GeForce GTX 1080 Ti Nvidia GP102 2,426,898 217,919 11.14 2 hrs 9 mins
GeForce RTX 2070 SUPER Nvidia TU104 2,332,128 217,085 10.74 2 hrs 14 mins
GeForce RTX 2070 SUPER Nvidia TU104 2,331,123 216,347 10.77 2 hrs 14 mins
GeForce RTX 2070 Rev. A Nvidia TU106 2,257,993 213,581 10.57 2 hrs 16 mins
Quadro RTX 6000/8000 Nvidia TU102GL 2,073,755 209,605 9.89 2 hrs 26 mins
GeForce RTX 2070 Nvidia TU106 1,937,183 200,188 9.68 2 hrs 29 mins
GeForce RTX 2060 Super Nvidia TU106 1,829,299 197,075 9.28 3 hrs 35 mins
Quadro RTX 4000 Nvidia TU104GL 1,746,674 193,110 9.04 3 hrs 39 mins
GeForce RTX 2060 Nvidia TU106 1,689,664 193,785 8.72 3 hrs 45 mins
GeForce RTX 2060 Nvidia TU104 1,680,577 192,740 8.72 3 hrs 45 mins
GeForce GTX 1080 Nvidia GP104 1,441,627 183,969 7.84 3 hrs 4 mins
GeForce RTX 2060 Mobile Nvidia TU106M 1,368,657 182,171 7.51 3 hrs 12 mins
GeForce GTX 1070 Nvidia GP104 1,331,567 179,565 7.42 3 hrs 14 mins
GeForce GTX 1070 Ti Nvidia GP104 1,258,441 171,315 7.35 3 hrs 16 mins
GeForce GTX Titan X Nvidia GM200 1,171,545 172,640 6.79 4 hrs 32 mins
GeForce GTX 980 Ti Nvidia GM200 1,075,141 167,397 6.42 4 hrs 44 mins
GeForce GTX 1660 SUPER Nvidia TU116 1,054,079 166,081 6.35 4 hrs 47 mins
GeForce GTX 1660 Ti Nvidia TU116 962,901 161,412 5.97 4 hrs 1 mins
GeForce RTX 2060 Mobile / Max-Q Nvidia TU106M 953,587 160,290 5.95 4 hrs 2 mins
Radeon RX 5600/5600 XT - 5700/5700 XT AMD Navi 10 910,803 156,060 5.84 4 hrs 7 mins
GeForce GTX 1060 6GB Nvidia GP106 864,748 155,225 5.57 4 hrs 18 mins
Radeon RX 5600 OEM/5600 XT/5700/5700 XT AMD Navi 10 808,198 151,463 5.34 4 hrs 30 mins
GeForce GTX 1660 Nvidia TU116 800,671 146,956 5.45 4 hrs 24 mins
GeForce GTX 780 Ti Nvidia GK110 794,207 151,564 5.24 5 hrs 35 mins
P104-100 Nvidia GP104 761,620 149,456 5.10 5 hrs 43 mins
GeForce GTX 1060 3GB Nvidia GP106 674,054 142,875 4.72 5 hrs 5 mins
GeForce GTX 1650 SUPER Nvidia TU116 663,844 143,062 4.64 5 hrs 10 mins
P106-100 Nvidia GP106 633,760 139,812 4.53 5 hrs 18 mins
GeForce GTX 1650 Ti Mobile Nvidia TU116M 608,331 138,745 4.38 5 hrs 28 mins
GeForce GTX 970 Nvidia GM204 601,364 138,321 4.35 6 hrs 31 mins
GeForce GTX 1650 Nvidia TU116 574,070 136,102 4.22 6 hrs 41 mins
GeForce GTX 1650 Mobile / Max-Q Nvidia TU117M 558,479 135,133 4.13 6 hrs 48 mins
Radeon RX 5500/5500M / Pro 5500M AMD Navi 14 451,102 123,618 3.65 7 hrs 35 mins
Quadro T1000 Mobile Nvidia TU117GLM 402,305 121,347 3.32 7 hrs 14 mins
P106-090 Nvidia GP106 369,205 117,424 3.14 8 hrs 38 mins
GeForce GTX 1050 Mobile Nvidia GP107M 230,842 100,823 2.29 10 hrs 29 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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