Folding project #13454, COVID-19 research

Research section Research projects and references

Project #13454 overview

Project Summary AI Beta

Scientists are using computer simulations to find new drugs that can block the main enzyme used by the COVID-19 virus to replicate. Top candidates will be made in labs and tested. You can track their progress 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: Public

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

An initiative to rapidly develop and manufacture an inexpensive COVID-19 therapy.

Program: BiotechnologyDrug Discovery / Therapeutic Development

The COVID Moonshot is a collaborative effort aiming to quickly create and distribute affordable treatments for COVID-19. It utilizes open science principles and leverages computational methods like virtual screening to identify promising drug candidates.

SARS-CoV-2

The virus that causes COVID-19.

Virus: PharmacologyInfectious Diseases / Respiratory Viruses

SARS-CoV-2 is a type of coronavirus responsible for the global COVID-19 pandemic. This respiratory virus primarily spreads through airborne particles and can cause severe illness, including pneumonia and respiratory failure.

Viral Protease

An enzyme that plays a role in viral replication by cleaving viral proteins.

Enzyme: BiotechnologyPathology / Virology

Viral proteases are essential enzymes that viruses utilize to replicate. They break down large viral proteins into smaller functional units, allowing the virus to assemble new particles and spread.

Mpro

Main protease of SARS-CoV-2

Acronym: BiotechnologyPharmacology / Virology

Mpro stands for main protease. It's a crucial enzyme found in the SARS-CoV-2 virus that helps it replicate by cutting viral proteins into smaller pieces. Inhibiting Mpro is a key strategy in developing antiviral drugs against COVID-19.

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	6,247,864	298,052	20.96	1 ^hrs 9 ^mins
2	GeForce RTX 3080 Ti GA102 [GeForce RTX 3080 Ti]	Nvidia	GA102	5,571,189	280,765	19.84	1 ^hrs 13 ^mins
3	GeForce RTX 3080 10GB / 20GB GA102 [GeForce RTX 3080 10GB / 20GB]	Nvidia	GA102	4,616,300	272,180	16.96	1 ^hrs 25 ^mins
4	GeForce RTX 3080 GA102 [GeForce RTX 3080]	Nvidia	GA102	4,613,959	271,856	16.97	1 ^hrs 25 ^mins
5	GeForce RTX 2080 Ti TU102 [GeForce RTX 2080 Ti] M 13448	Nvidia	TU102	4,240,629	263,537	16.09	1 ^hrs 29 ^mins
6	GeForce RTX 2080 Ti Rev. A TU102 [GeForce RTX 2080 Ti Rev. A] M 13448	Nvidia	TU102	3,855,707	254,242	15.17	1 ^hrs 35 ^mins
7	GeForce RTX 3070 Ti GA104 [GeForce RTX 3070 Ti]	Nvidia	GA104	3,795,601	255,109	14.88	1 ^hrs 37 ^mins
8	Radeon RX 6900 XT Navi 21 [Radeon RX 6900 XT]	AMD	Navi 21	3,709,323	251,372	14.76	1 ^hrs 38 ^mins
9	TITAN Xp GP102 [TITAN Xp] 12150	Nvidia	GP102	3,147,483	239,692	13.13	1 ^hrs 50 ^mins
10	GeForce RTX 3070 GA104 [GeForce RTX 3070]	Nvidia	GA104	3,145,491	239,178	13.15	1 ^hrs 49 ^mins
11	GeForce GTX 1080 Ti GP102 [GeForce GTX 1080 Ti] 11380	Nvidia	GP102	3,114,212	238,160	13.08	1 ^hrs 50 ^mins
12	GeForce RTX 2070 SUPER TU104 [GeForce RTX 2070 SUPER] 8218	Nvidia	TU104	2,886,134	230,663	12.51	1 ^hrs 55 ^mins
13	GeForce RTX 2080 Super TU104 [GeForce RTX 2080 SUPER]	Nvidia	TU104	2,771,867	229,806	12.06	1 ^hrs 59 ^mins
14	Radeon RX 6800/6800 XT / 6900 XT Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]	AMD	Navi 21	2,622,125	222,375	11.79	2 ^hrs 2 ^mins
15	GeForce RTX 2080 Rev. A TU104 [GeForce RTX 2080 Rev. A] 10068	Nvidia	TU104	2,605,827	224,766	11.59	2 ^hrs 4 ^mins
16	GeForce RTX 2080 TU104 [GeForce RTX 2080]	Nvidia	TU104	2,565,279	223,623	11.47	2 ^hrs 6 ^mins
17	GeForce RTX 2070 Rev. A TU106 [GeForce RTX 2070 Rev. A] M 7465	Nvidia	TU106	2,562,946	224,095	11.44	2 ^hrs 6 ^mins
18	GeForce RTX 3060 Ti GA104 [GeForce RTX 3060 Ti]	Nvidia	GA104	2,405,745	219,146	10.98	2 ^hrs 11 ^mins
19	GeForce RTX 2060 Super TU106 [GeForce RTX 2060 SUPER]	Nvidia	TU106	2,123,999	208,611	10.18	2 ^hrs 21 ^mins

20	GeForce RTX 2060 TU104 [GeForce RTX 2060]	Nvidia	TU104	1,859,684	201,004	9.25	2 ^hrs 36 ^mins
21	GeForce RTX 2070 TU106 [GeForce RTX 2070] M 6497	Nvidia	TU106	1,843,353	197,349	9.34	2 ^hrs 34 ^mins
22	Radeon VII Vega 20 [Radeon VII] 13,284	AMD	Vega 20	1,725,170	196,389	8.78	2 ^hrs 44 ^mins
23	GeForce RTX 2060 TU106 [Geforce RTX 2060]	Nvidia	TU106	1,690,257	190,641	8.87	2 ^hrs 42 ^mins
24	GeForce RTX 3060 GA106 [GeForce RTX 3060]	Nvidia	GA106	1,666,819	192,907	8.64	2 ^hrs 47 ^mins
25	GeForce RTX 3070 Mobile / Max-Q 8GB/16GB GA104M [GeForce RTX 3070 Mobile / Max-Q 8GB/16GB]	Nvidia	GA104M	1,646,382	192,861	8.54	2 ^hrs 49 ^mins
26	GeForce GTX 1080 GP104 [GeForce GTX 1080] 8873	Nvidia	GP104	1,638,067	189,476	8.65	2 ^hrs 47 ^mins
27	Radeon RX 6700/6700 XT / 6800M Navi 22 [Radeon RX 6700/6700 XT / 6800M]	AMD	Navi 22	1,613,384	182,931	8.82	2 ^hrs 43 ^mins
28	GeForce GTX 1070 GP104 [GeForce GTX 1070] 6463	Nvidia	GP104	1,558,369	189,093	8.24	2 ^hrs 55 ^mins
29	GeForce GTX 1070 Ti GP104 [GeForce GTX 1070 Ti] 8186	Nvidia	GP104	1,499,167	187,054	8.01	2 ^hrs 60 ^mins
30	GeForce RTX 2060 Mobile TU106M [GeForce RTX 2060 Mobile]	Nvidia	TU106M	1,368,360	176,364	7.76	3 ^hrs 6 ^mins
31	GeForce RTX 3060 Mobile / Max-Q GA106M [GeForce RTX 3060 Mobile / Max-Q]	Nvidia	GA106M	1,353,433	171,479	7.89	3 ^hrs 2 ^mins
32	Radeon RX 5600 OEM/5600 XT/5700/5700 XT Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]	AMD	Navi 10	1,275,009	176,034	7.24	3 ^hrs 19 ^mins
33	GeForce GTX 1660 SUPER TU116 [GeForce GTX 1660 SUPER]	Nvidia	TU116	1,229,280	172,001	7.15	3 ^hrs 21 ^mins
34	Radeon RX Vega 56/64 Vega 10 XL/XT [Radeon RX Vega 56/64]	AMD	Vega 10 XL/XT	1,132,404	170,635	6.64	3 ^hrs 37 ^mins
35	GeForce GTX 1660 Ti TU116 [GeForce GTX 1660 Ti]	Nvidia	TU116	1,047,955	166,353	6.30	3 ^hrs 49 ^mins
36	GeForce GTX 1660 TU116 [GeForce GTX 1660]	Nvidia	TU116	926,946	159,322	5.82	4 ^hrs 8 ^mins
37	GeForce GTX 980 Ti GM200 [GeForce GTX 980 Ti] 5632	Nvidia	GM200	879,138	131,596	6.68	3 ^hrs 36 ^mins
38	GeForce GTX 1060 6GB GP106 [GeForce GTX 1060 6GB] 4372	Nvidia	GP106	820,105	152,526	5.38	4 ^hrs 28 ^mins
39	P104-100 GP104 [P104-100]	Nvidia	GP104	789,323	151,190	5.22	4 ^hrs 36 ^mins

40	GeForce GTX 1650 SUPER TU116 [GeForce GTX 1650 SUPER]	Nvidia	TU116	674,511	143,311	4.71	5 ^hrs 6 ^mins
41	GeForce GTX 1060 3GB GP106 [GeForce GTX 1060 3GB] 3935	Nvidia	GP106	606,308	138,672	4.37	5 ^hrs 29 ^mins
42	Radeon RX 470/480/570/580/590 Ellesmere XT [Radeon RX 470/480/570/580/590]	AMD	Ellesmere XT	597,577	136,796	4.37	5 ^hrs 30 ^mins
43	P106-100 GP106 [P106-100]	Nvidia	GP106	581,561	136,380	4.26	5 ^hrs 38 ^mins
44	Quadro T2000 Mobile / Max-Q TU117GLM [Quadro T2000 Mobile / Max-Q]	Nvidia	TU117GLM	485,723	128,785	3.77	6 ^hrs 22 ^mins
45	GeForce GTX 1650 TU116 [GeForce GTX 1650] 2984	Nvidia	TU116	434,679	119,740	3.63	6 ^hrs 37 ^mins
46	Radeon R9 200/300X Series Hawaii [Radeon R9 200/300X Series]	AMD	Hawaii	428,927	123,380	3.48	6 ^hrs 54 ^mins
47	GeForce GTX 1650 Mobile / Max-Q TU117M [GeForce GTX 1650 Mobile / Max-Q]	Nvidia	TU117M	382,104	117,549	3.25	7 ^hrs 23 ^mins
48	Radeon RX Vega gfx902 raven [Radeon RX Vega gfx902]	AMD	raven	341,571	74,748	4.57	5 ^hrs 15 ^mins
49	Radeon R9 Fury X Fiji XT [Radeon R9 Fury X]	AMD	Fiji XT	274,743	69,134	3.97	6 ^hrs 2 ^mins
50	Radeon R9 200/300 Series Tonga [Radeon R9 200/300 Series]	AMD	Tonga	227,670	100,151	2.27	10 ^hrs 33 ^mins
51	Radeon RX Vega M XL [Radeon RX Vega M XL]	AMD	Vega	201,537	95,870	2.10	11 ^hrs 25 ^mins
52	Radeon R9 200 Series Hawaii [Radeon R9 200 Series]	AMD	Hawaii	151,444	87,848	1.72	13 ^hrs 55 ^mins
53	Quadro P1000 GP107GL [Quadro P1000]	Nvidia	GP107GL	132,442	83,374	1.59	15 ^hrs 6 ^mins
54	Radeon R7/R6 360 Series Bonaire [Radeon R7/R6 360 Series]	AMD	Bonaire	64,740	54,400	1.19	20 ^hrs 10 ^mins
55	Radeon R9 200/HD 7900/8970 Tahiti XT [Radeon R9 200/HD 7900/8970]	AMD	Tahiti XT	34,458	58,597	0.59	40 ^hrs 49 ^mins
56	Radeon R7 250/HD 7700 R575A [Radeon R7 250/HD 7700]	AMD	R575A	22,838	54,400	0.42	57 ^hrs 10 ^mins
57	Radeon APU A4-6000 R2 Mullins [Radeon APU A4-6000 R2]	AMD	Mullins	10,955	54,400	0.20	119 ^hrs 11 ^mins

Research: COVID-19 Folding Project #13454

Project Summary AI Beta

Project team

Work unit

Official Project Description

Hardware Performance for Project 13454

GPU PPD Averages

Research: COVID-19 Folding Project #13454

Project Summary AI Beta

Project team

Work unit

Related projects

GPU PPD Averages