Folding project #13440, COVID-19 research

Research section Research projects and references

Project #13440 overview

Project Summary AI Beta

Scientists are using computer simulations to find new drugs that can block a key protein in the COVID-19 virus. Top-scoring compounds will be tested in labs and made freely available to everyone. You can track their progress online and even help fund the project.

Automated summary; simplified and may not be fully accurate.

Project team

Manager(s): Dr. John Chodera
Institution: Memorial Sloan Kettering Cancer Center
Website: Open project site

Work unit

Atoms: 89,709
Core: OPENMM_22
Status: Beta

Source material

Official Project Description

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 potease (Mpro) with ligand bound, from the RCSB.

Reading reference

Related Terms Glossary AI Beta

Automated high-level definitions; simplified and may not be fully accurate.

COVID Moonshot

A global initiative to rapidly develop and distribute effective treatments for COVID-19.

Program: BiotechnologyDrug Discovery / COVID-19 Therapeutics

The COVID Moonshot is a collaborative effort between researchers, scientists, and organizations worldwide to accelerate the development of affordable and accessible therapies for COVID-19. It focuses on open science principles, sharing data and resources freely to expedite progress.

SARS-CoV-2

Severe Acute Respiratory Syndrome Coronavirus 2, the virus responsible for COVID-19.

Virus: MedicineInfectious Disease / Respiratory Diseases

SARS-CoV-2 is a highly contagious virus that causes the respiratory illness known as COVID-19. It spreads primarily through respiratory droplets released when an infected person coughs or sneezes. The virus can lead to severe complications, including pneumonia and respiratory failure.

Viral Protease

An enzyme produced by viruses that plays a crucial role in replicating the viral genome.

Enzyme: MedicineInfectious Disease / Virus Replication

Viral proteases are enzymes essential for the replication of viruses. They cleave specific proteins within the viral polyprotein, allowing for the assembly of new viral particles and the spread of infection.

Mpro

Main viral protease

Acronym: BiotechnologyMedicine / Infectious Disease

Mpro stands for Main Viral Protease. It's a crucial enzyme produced by the SARS-CoV-2 virus that plays a vital role in replicating the virus within infected cells.

GPU PPD Averages

Rank Project	Model Name Folding@Home Identifier	Make Brand	GPU Model	PPD Average	Points WU Average	WUs Day Average	WU Time Average
1	GeForce RTX 3090 GA102 [GeForce RTX 3090]	Nvidia	GA102	5,803,204	293,129	19.80	1 ^hrs 13 ^mins
2	GeForce RTX 3080 10GB / 20GB GA102 [GeForce RTX 3080 10GB / 20GB]	Nvidia	GA102	5,299,661	283,598	18.69	1 ^hrs 17 ^mins
3	TITAN RTX TU102 [TITAN RTX] 16310	Nvidia	TU102	4,122,358	262,636	15.70	1 ^hrs 32 ^mins
4	GeForce RTX 2080 Ti Rev. A TU102 [GeForce RTX 2080 Ti Rev. A] M 13448	Nvidia	TU102	4,045,272	259,892	15.57	1 ^hrs 33 ^mins
5	GeForce RTX 2080 Ti TU102 [GeForce RTX 2080 Ti] M 13448	Nvidia	TU102	3,622,670	251,317	14.41	1 ^hrs 40 ^mins
6	GeForce RTX 3070 GA104 [GeForce RTX 3070]	Nvidia	GA104	3,086,540	236,338	13.06	1 ^hrs 50 ^mins
7	GeForce RTX 2080 Rev. A TU104 [GeForce RTX 2080 Rev. A] 10068	Nvidia	TU104	3,075,194	238,308	12.90	1 ^hrs 52 ^mins
8	Radeon RX 6800/6800 XT / 6900 XT Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]	AMD	Navi 21	3,072,597	236,022	13.02	1 ^hrs 51 ^mins
9	GeForce GTX 1080 Ti GP102 [GeForce GTX 1080 Ti] 11380	Nvidia	GP102	2,631,218	225,599	11.66	2 ^hrs 3 ^mins
10	GeForce RTX 2080 TU104 [GeForce RTX 2080]	Nvidia	TU104	2,593,436	230,264	11.26	2 ^hrs 8 ^mins
11	GeForce RTX 2070 SUPER TU104 [GeForce RTX 2070 SUPER]	Nvidia	TU104	2,581,121	224,766	11.48	2 ^hrs 5 ^mins
12	GeForce RTX 2070 Rev. A TU106 [GeForce RTX 2070 Rev. A] M 7465	Nvidia	TU106	2,552,043	223,853	11.40	2 ^hrs 6 ^mins
13	GeForce RTX 2080 Super TU104 [GeForce RTX 2080 SUPER]	Nvidia	TU104	2,543,633	222,941	11.41	2 ^hrs 6 ^mins
14	GeForce RTX 3060 Ti GA104 [GeForce RTX 3060 Ti]	Nvidia	GA104	2,469,253	219,206	11.26	2 ^hrs 8 ^mins
15	GeForce RTX 2070 SUPER TU104 [GeForce RTX 2070 SUPER] 8218	Nvidia	TU104	2,339,979	214,901	10.89	2 ^hrs 12 ^mins
16	Quadro RTX 6000/8000 TU102GL [Quadro RTX 6000/8000]	Nvidia	TU102GL	2,281,296	214,017	10.66	2 ^hrs 15 ^mins
17	TITAN Xp GP102 [TITAN Xp] 12150	Nvidia	GP102	2,250,118	202,518	11.11	2 ^hrs 10 ^mins
18	GeForce RTX 2060 Super TU106 [GeForce RTX 2060 SUPER]	Nvidia	TU106	2,068,933	207,888	9.95	2 ^hrs 25 ^mins
19	GeForce RTX 2070 TU106 [GeForce RTX 2070] M 6497	Nvidia	TU106	1,936,645	200,443	9.66	2 ^hrs 29 ^mins

20	GeForce RTX 2060 TU106 [Geforce RTX 2060]	Nvidia	TU106	1,725,136	195,756	8.81	2 ^hrs 43 ^mins
21	GeForce RTX 3060 GA106 [GeForce RTX 3060]	Nvidia	GA106	1,640,686	191,677	8.56	2 ^hrs 48 ^mins
22	GeForce RTX 2060 TU104 [GeForce RTX 2060]	Nvidia	TU104	1,626,861	190,280	8.55	2 ^hrs 48 ^mins
23	Quadro RTX 4000 TU104GL [Quadro RTX 4000]	Nvidia	TU104GL	1,552,603	185,978	8.35	2 ^hrs 52 ^mins
24	GeForce GTX 1080 GP104 [GeForce GTX 1080] 8873	Nvidia	GP104	1,530,368	188,688	8.11	2 ^hrs 58 ^mins
25	GeForce GTX 1070 Ti GP104 [GeForce GTX 1070 Ti] 8186	Nvidia	GP104	1,444,404	185,710	7.78	3 ^hrs 5 ^mins
26	GeForce GTX 1070 GP104 [GeForce GTX 1070] 6463	Nvidia	GP104	1,393,621	182,618	7.63	3 ^hrs 9 ^mins
27	GeForce GTX Titan X GM200 [GeForce GTX Titan X] 6144	Nvidia	GM200	1,333,352	179,909	7.41	3 ^hrs 14 ^mins
28	GeForce RTX 2060 Mobile TU106M [GeForce RTX 2060 Mobile]	Nvidia	TU106M	1,208,067	158,792	7.61	3 ^hrs 9 ^mins
29	GeForce GTX 1660 Ti TU116 [GeForce GTX 1660 Ti]	Nvidia	TU116	1,163,677	171,352	6.79	3 ^hrs 32 ^mins
30	GeForce GTX 1660 SUPER TU116 [GeForce GTX 1660 SUPER]	Nvidia	TU116	1,152,320	171,281	6.73	3 ^hrs 34 ^mins
31	GeForce GTX 980 Ti GM200 [GeForce GTX 980 Ti] 5632	Nvidia	GM200	1,056,861	165,684	6.38	3 ^hrs 46 ^mins
32	GeForce GTX 1660 TU116 [GeForce GTX 1660]	Nvidia	TU116	973,254	159,844	6.09	3 ^hrs 57 ^mins
33	Tesla M40 GM200GL [Tesla M40] 6844	Nvidia	GM200GL	969,280	161,194	6.01	3 ^hrs 59 ^mins
34	GeForce GTX 1660 Mobile TU116M [GeForce GTX 1660 Mobile]	Nvidia	TU116M	867,286	153,853	5.64	4 ^hrs 15 ^mins
35	Radeon RX Vega 56/64 Vega 10 XL/XT [Radeon RX Vega 56/64]	AMD	Vega 10 XL/XT	864,365	155,385	5.56	4 ^hrs 19 ^mins
36	Radeon RX 5600 OEM/5600 XT/5700/5700 XT Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]	AMD	Navi 10	802,950	150,882	5.32	4 ^hrs 31 ^mins
37	P104-100 GP104 [P104-100]	Nvidia	GP104	780,533	150,610	5.18	4 ^hrs 38 ^mins
38	GeForce GTX 1070 GP104 [GeForce GTX 1070]	Nvidia	GP104	737,745	147,985	4.99	4 ^hrs 49 ^mins
39	GeForce GTX 1650 Ti Mobile TU116M [GeForce GTX 1650 Ti Mobile]	Nvidia	TU116M	699,343	144,812	4.83	4 ^hrs 58 ^mins

40	GeForce GTX 1650 SUPER TU116 [GeForce GTX 1650 SUPER]	Nvidia	TU116	693,336	143,902	4.82	4 ^hrs 59 ^mins
41	GeForce GTX 1060 6GB GP106 [GeForce GTX 1060 6GB] 4372	Nvidia	GP106	678,683	142,786	4.75	5 ^hrs 3 ^mins
42	GeForce GTX 1060 3GB GP106 [GeForce GTX 1060 3GB] 3935	Nvidia	GP106	631,215	140,461	4.49	5 ^hrs 20 ^mins
43	GeForce GTX 1650 TU117 [GeForce GTX 1650] 3091	Nvidia	TU117	605,209	136,798	4.42	5 ^hrs 25 ^mins
44	GeForce GTX 1650 TU116 [GeForce GTX 1650] 2984	Nvidia	TU116	566,505	135,520	4.18	5 ^hrs 44 ^mins
45	P106-100 GP106 [P106-100]	Nvidia	GP106	542,903	133,581	4.06	5 ^hrs 54 ^mins
46	Quadro T2000 Mobile / Max-Q TU117GLM [Quadro T2000 Mobile / Max-Q]	Nvidia	TU117GLM	522,689	132,064	3.96	6 ^hrs 4 ^mins
47	GeForce GTX 1650 Mobile / Max-Q TU117M [GeForce GTX 1650 Mobile / Max-Q]	Nvidia	TU117M	516,822	130,302	3.97	6 ^hrs 3 ^mins
48	Radeon RX 5500/5500M / Pro 5500M Navi 14 [Radeon RX 5500/5500M / Pro 5500M]	AMD	Navi 14	444,518	121,727	3.65	6 ^hrs 34 ^mins
49	Radeon R9 Fury X Fiji XT [Radeon R9 Fury X]	AMD	Fiji XT	431,597	122,339	3.53	6 ^hrs 48 ^mins
50	Radeon R9 200/300 Series Hawaii [Radeon R9 200/300 Series]	AMD	Hawaii	419,724	110,081	3.81	6 ^hrs 18 ^mins
51	Radeon R9 200/300X Series Hawaii [Radeon R9 200/300X Series]	AMD	Hawaii	388,918	119,602	3.25	7 ^hrs 23 ^mins
52	Radeon RX 470/480/570/580/590 Ellesmere XT [Radeon RX 470/480/570/580/590]	AMD	Ellesmere XT	359,465	112,120	3.21	7 ^hrs 29 ^mins
53	GeForce GTX 1050 LP GP107 [GeForce GTX 1050 LP] 1862	Nvidia	GP107	341,729	114,630	2.98	8 ^hrs 3 ^mins
54	P106-090 GP106 [P106-090]	Nvidia	GP106	333,482	113,480	2.94	8 ^hrs 10 ^mins
55	Quadro P1000 GP107GL [Quadro P1000]	Nvidia	GP107GL	219,153	98,833	2.22	10 ^hrs 49 ^mins
56	Radeon R9 200/300 Series Tonga [Radeon R9 200/300 Series]	AMD	Tonga	177,490	91,090	1.95	12 ^hrs 19 ^mins
57	Radeon RX Vega M XL [Radeon RX Vega M XL]	AMD	Vega	163,881	83,010	1.97	12 ^hrs 9 ^mins
58	Radeon R7 200 Series Hawaii [Radeon R7 200 Series]	AMD	Hawaii	122,814	81,566	1.51	15 ^hrs 56 ^mins
59	Radeon HD 7790 Bonaire XT [Radeon HD 7790]	AMD	Bonaire XT	93,837	70,323	1.33	17 ^hrs 59 ^mins

60	Radeon RX 460 Baffin XT [Radeon RX 460]	AMD	Baffin XT	90,088	71,625	1.26	19 ^hrs 5 ^mins
61	Radeon R7/R6 360 Series Bonaire [Radeon R7/R6 360 Series]	AMD	Bonaire	64,086	56,871	1.13	21 ^hrs 18 ^mins
62	Ryzen vega 8 mobile Raven [Ryzen vega 8 mobile]	AMD	Raven	46,567	54,400	0.86	28 ^hrs 2 ^mins
63	Radeon RX Vega gfx902 raven [Radeon RX Vega gfx902]	AMD	raven	38,375	54,400	0.71	34 ^hrs 1 ^mins
64	FirePro W2100 Oland GL [FirePro W2100]	AMD	Oland GL	11,935	54,400	0.22	109 ^hrs 24 ^mins
65	Radeon APU A4-6000 R2 Mullins [Radeon APU A4-6000 R2]	AMD	Mullins	5,125	54,400	0.09	254 ^hrs 45 ^mins

Research: COVID-19 Folding Project #13440

Project Summary AI Beta

Project team

Work unit

Official Project Description

Hardware Performance for Project 13440

GPU PPD Averages

Research: COVID-19 Folding Project #13440

Project Summary AI Beta

Project team

Work unit

Related projects

GPU PPD Averages