Folding project #13446, COVID-19 research

Research section Research projects and references

Project #13446 overview

Project Summary AI Beta

Researchers are using computer simulations to find new drugs that can block a key protein in the COVID-19 virus. The best drug candidates will be tested in labs. This project is part of an open science initiative called the COVID Moonshot, which aims to develop affordable and accessible treatments for everyone.

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 collaborative effort to develop COVID-19 therapies.

Project Name: BiotechnologyDrug Discovery / Open Science

The COVID Moonshot is a worldwide initiative focused on rapidly creating affordable and accessible treatments for COVID-19. It leverages open science principles to accelerate drug development through public data sharing and collaboration.

SARS-CoV-2

The virus responsible for COVID-19.

Virus: Biotechnology, MedicineInfectious Disease / Pathology

SARS-CoV-2 is the name of the coronavirus that causes COVID-19. This virus spreads through respiratory droplets and can lead to severe illness, including pneumonia and death.

Main Viral Protease

An enzyme essential for the replication of SARS-CoV-2.

Enzyme: BiotechnologyPathology / Virology

The main viral protease is a key protein that helps the SARS-CoV-2 virus replicate within infected cells. By inhibiting this enzyme, antiviral drugs can prevent viral replication and spread.

Compound Design

The process of creating molecules with specific biological activity.

Process: BiotechnologyDrug Discovery / Medicinal Chemistry

Compound design is a crucial step in drug discovery. Scientists use their knowledge of disease mechanisms and target proteins to create molecules that can interact with and modulate these targets.

Synthesis

The chemical process of creating a molecule.

Process: BiotechnologyDrug Discovery / Chemistry

Synthesis refers to the laboratory-based process of building complex molecules, including drug candidates. Chemists use various reactions and techniques to assemble the desired structure.

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	5,959,929	293,973	20.27	1 ^hrs 11 ^mins
2	GeForce RTX 2080 Ti Rev. A TU102 [GeForce RTX 2080 Ti Rev. A] M 13448	Nvidia	TU102	4,688,056	271,533	17.27	1 ^hrs 23 ^mins
3	GeForce RTX 3080 Ti GA102 [GeForce RTX 3080 Ti]	Nvidia	GA102	4,390,796	259,237	16.94	1 ^hrs 25 ^mins
4	GeForce RTX 3080 GA102 [GeForce RTX 3080]	Nvidia	GA102	4,250,247	263,379	16.14	1 ^hrs 29 ^mins
5	GeForce RTX 3080 10GB / 20GB GA102 [GeForce RTX 3080 10GB / 20GB]	Nvidia	GA102	4,209,733	264,025	15.94	1 ^hrs 30 ^mins
6	GeForce RTX 3070 Ti GA104 [GeForce RTX 3070 Ti]	Nvidia	GA104	3,729,981	252,529	14.77	1 ^hrs 37 ^mins
7	GeForce RTX 2080 Ti TU102 [GeForce RTX 2080 Ti] M 13448	Nvidia	TU102	3,585,765	250,055	14.34	1 ^hrs 40 ^mins
8	Radeon RX 6900 XT Navi 21 [Radeon RX 6900 XT]	AMD	Navi 21	3,213,431	240,424	13.37	1 ^hrs 48 ^mins
9	TITAN Xp GP102 [TITAN Xp] 12150	Nvidia	GP102	2,806,941	230,772	12.16	1 ^hrs 58 ^mins
10	GeForce RTX 3070 GA104 [GeForce RTX 3070]	Nvidia	GA104	2,742,448	228,592	12.00	2 ^hrs 0 ^mins
11	Quadro RTX 6000/8000 TU102GL [Quadro RTX 6000/8000]	Nvidia	TU102GL	2,718,508	228,098	11.92	2 ^hrs 1 ^mins
12	GeForce GTX 1080 Ti GP102 [GeForce GTX 1080 Ti] 11380	Nvidia	GP102	2,628,468	225,599	11.65	2 ^hrs 4 ^mins
13	GeForce RTX 2070 SUPER TU104 [GeForce RTX 2070 SUPER] 8218	Nvidia	TU104	2,620,040	222,664	11.77	2 ^hrs 2 ^mins
14	GeForce RTX 2070 Rev. A TU106 [GeForce RTX 2070 Rev. A] M 7465	Nvidia	TU106	2,593,373	225,161	11.52	2 ^hrs 5 ^mins
15	GeForce RTX 2080 TU104 [GeForce RTX 2080]	Nvidia	TU104	2,580,758	224,165	11.51	2 ^hrs 5 ^mins
16	GeForce RTX 2080 Super TU104 [GeForce RTX 2080 SUPER]	Nvidia	TU104	2,576,023	224,405	11.48	2 ^hrs 5 ^mins
17	GeForce RTX 3070 Mobile / Max-Q GA104M [GeForce RTX 3070 Mobile / Max-Q]	Nvidia	GA104M	2,493,915	222,259	11.22	2 ^hrs 8 ^mins
18	GeForce RTX 2080 Rev. A TU104 [GeForce RTX 2080 Rev. A] 10068	Nvidia	TU104	2,393,821	218,655	10.95	2 ^hrs 12 ^mins
19	Radeon RX 6800/6800 XT / 6900 XT Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]	AMD	Navi 21	2,357,927	216,272	10.90	2 ^hrs 12 ^mins

20	RTX A4000 GA104GL [RTX A4000]	Nvidia	GA104GL	2,294,652	217,178	10.57	2 ^hrs 16 ^mins
21	GeForce RTX 3060 Ti GA104 [GeForce RTX 3060 Ti]	Nvidia	GA104	2,184,516	212,337	10.29	2 ^hrs 20 ^mins
22	GeForce RTX 2060 Super TU106 [GeForce RTX 2060 SUPER]	Nvidia	TU106	2,015,642	204,215	9.87	2 ^hrs 26 ^mins
23	GeForce RTX 2070 TU106 [GeForce RTX 2070] M 6497	Nvidia	TU106	1,749,370	191,574	9.13	2 ^hrs 38 ^mins
24	GeForce RTX 3060 GA106 [GeForce RTX 3060]	Nvidia	GA106	1,659,086	193,681	8.57	2 ^hrs 48 ^mins
25	GeForce RTX 2060 TU106 [Geforce RTX 2060]	Nvidia	TU106	1,652,428	191,765	8.62	2 ^hrs 47 ^mins
26	GeForce RTX 2060 TU104 [GeForce RTX 2060]	Nvidia	TU104	1,634,976	189,317	8.64	2 ^hrs 47 ^mins
27	GeForce RTX 3070 Mobile / Max-Q 8GB/16GB GA104M [GeForce RTX 3070 Mobile / Max-Q 8GB/16GB]	Nvidia	GA104M	1,509,786	187,408	8.06	2 ^hrs 59 ^mins
28	GeForce GTX 1080 GP104 [GeForce GTX 1080] 8873	Nvidia	GP104	1,443,493	181,734	7.94	3 ^hrs 1 ^mins
29	Radeon VII Vega 20 [Radeon VII] 13,284	AMD	Vega 20	1,419,894	183,721	7.73	3 ^hrs 6 ^mins
30	GeForce RTX 3060 Mobile / Max-Q GA106M [GeForce RTX 3060 Mobile / Max-Q]	Nvidia	GA106M	1,392,747	178,497	7.80	3 ^hrs 5 ^mins
31	GeForce GTX 1070 GP104 [GeForce GTX 1070] 6463	Nvidia	GP104	1,384,888	182,441	7.59	3 ^hrs 10 ^mins
32	GeForce GTX 1070 Ti GP104 [GeForce GTX 1070 Ti] 8186	Nvidia	GP104	1,356,467	180,549	7.51	3 ^hrs 12 ^mins
33	GeForce RTX 2060 Mobile TU106M [GeForce RTX 2060 Mobile]	Nvidia	TU106M	1,344,591	176,199	7.63	3 ^hrs 9 ^mins
34	Radeon RX 6700/6700 XT / 6800M Navi 22 [Radeon RX 6700/6700 XT / 6800M]	AMD	Navi 22	1,326,332	171,837	7.72	3 ^hrs 7 ^mins
35	GeForce RTX 2060 Mobile TU106M [GeForce RTX 2060 Mobile] 4608	Nvidia	TU106M	1,277,369	177,006	7.22	3 ^hrs 20 ^mins
36	GeForce GTX 1660 SUPER TU116 [GeForce GTX 1660 SUPER]	Nvidia	TU116	1,179,484	168,900	6.98	3 ^hrs 26 ^mins
37	Radeon RX 5600 OEM/5600 XT/5700/5700 XT Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]	AMD	Navi 10	1,178,487	171,040	6.89	3 ^hrs 29 ^mins
38	GeForce GTX 980 Ti GM200 [GeForce GTX 980 Ti] 5632	Nvidia	GM200	1,174,582	170,875	6.87	3 ^hrs 29 ^mins
39	GeForce RTX 2060 Mobile / Max-Q TU106M [GeForce RTX 2060 Mobile / Max-Q] 4550	Nvidia	TU106M	1,089,235	159,600	6.82	3 ^hrs 31 ^mins

40	Tesla M40 GM200GL [Tesla M40] 6844	Nvidia	GM200GL	1,043,416	166,038	6.28	3 ^hrs 49 ^mins
41	GeForce GTX 1660 TU116 [GeForce GTX 1660]	Nvidia	TU116	1,032,923	165,131	6.26	3 ^hrs 50 ^mins
42	GeForce GTX 1660 Ti TU116 [GeForce GTX 1660 Ti]	Nvidia	TU116	985,116	161,562	6.10	3 ^hrs 56 ^mins
43	Radeon Vega Frontier Edition Vega 10 XTX [Radeon Vega Frontier Edition]	AMD	Vega 10 XTX	954,487	161,217	5.92	4 ^hrs 3 ^mins
44	Radeon RX Vega 56/64 Vega 10 XL/XT [Radeon RX Vega 56/64]	AMD	Vega 10 XL/XT	826,241	153,091	5.40	4 ^hrs 27 ^mins
45	P104-100 GP104 [P104-100]	Nvidia	GP104	763,234	149,649	5.10	4 ^hrs 42 ^mins
46	GeForce GTX 1060 6GB GP106 [GeForce GTX 1060 6GB] 4372	Nvidia	GP106	746,693	148,502	5.03	4 ^hrs 46 ^mins
47	GeForce GTX 1650 SUPER TU116 [GeForce GTX 1650 SUPER]	Nvidia	TU116	666,821	138,079	4.83	4 ^hrs 58 ^mins
48	GeForce GTX 1650 TU117 [GeForce GTX 1650] 3091	Nvidia	TU117	593,949	137,364	4.32	5 ^hrs 33 ^mins
49	P106-100 GP106 [P106-100]	Nvidia	GP106	535,486	132,926	4.03	5 ^hrs 57 ^mins
50	GeForce GTX 1650 Ti Mobile TU116M [GeForce GTX 1650 Ti Mobile]	Nvidia	TU116M	498,754	129,834	3.84	6 ^hrs 15 ^mins
51	Radeon R9 200/300 Series Hawaii [Radeon R9 200/300 Series]	AMD	Hawaii	486,979	122,815	3.97	6 ^hrs 3 ^mins
52	GeForce GTX 1650 TU116 [GeForce GTX 1650] 2984	Nvidia	TU116	482,802	128,162	3.77	6 ^hrs 22 ^mins
53	Quadro T2000 Mobile / Max-Q TU117GLM [Quadro T2000 Mobile / Max-Q]	Nvidia	TU117GLM	480,748	128,459	3.74	6 ^hrs 25 ^mins
54	Radeon RX 470/480/570/580/590 Ellesmere XT [Radeon RX 470/480/570/580/590]	AMD	Ellesmere XT	428,923	120,199	3.57	6 ^hrs 44 ^mins
55	GeForce GTX 1650 Mobile / Max-Q TU117M [GeForce GTX 1650 Mobile / Max-Q]	Nvidia	TU117M	412,937	119,549	3.45	6 ^hrs 57 ^mins
56	GeForce GTX 1060 3GB GP106 [GeForce GTX 1060 3GB] 3935	Nvidia	GP106	412,685	113,993	3.62	6 ^hrs 38 ^mins
57	Radeon R9 Fury X Fiji XT [Radeon R9 Fury X]	AMD	Fiji XT	399,188	110,161	3.62	6 ^hrs 37 ^mins
58	Radeon Pro Vega 48 Vega 10 Pro [Radeon Pro Vega 48]	AMD	Vega 10 Pro	397,233	119,426	3.33	7 ^hrs 13 ^mins
59	Radeon R9 200/300X Series Hawaii [Radeon R9 200/300X Series]	AMD	Hawaii	375,815	117,994	3.19	7 ^hrs 32 ^mins

60	GeForce GTX 1650 Ti Mobile TU117M [GeForce GTX 1650 Ti Mobile]	Nvidia	TU117M	374,032	116,878	3.20	7 ^hrs 30 ^mins
61	P106-090 GP106 [P106-090]	Nvidia	GP106	333,137	113,106	2.95	8 ^hrs 9 ^mins
62	GeForce GTX 1050 LP GP107 [GeForce GTX 1050 LP] 1862	Nvidia	GP107	256,352	101,714	2.52	9 ^hrs 31 ^mins
63	Radeon R9 200/300 Series Tonga [Radeon R9 200/300 Series]	AMD	Tonga	227,510	99,536	2.29	10 ^hrs 30 ^mins
64	Radeon RX 5500/5500M / Pro 5500M Navi 14 [Radeon RX 5500/5500M / Pro 5500M]	AMD	Navi 14	210,538	96,615	2.18	11 ^hrs 1 ^mins
65	Radeon RX Vega M XL [Radeon RX Vega M XL]	AMD	Vega	175,673	90,335	1.94	12 ^hrs 20 ^mins
66	Quadro P1000 GP107GL [Quadro P1000]	Nvidia	GP107GL	149,493	86,339	1.73	13 ^hrs 52 ^mins
67	Radeon RX 460 Baffin XT [Radeon RX 460]	AMD	Baffin XT	109,750	73,079	1.50	15 ^hrs 59 ^mins
68	Ryzen 4900HS mobile Renoir [Ryzen 4900HS mobile]	AMD	Renoir	89,313	64,817	1.38	17 ^hrs 25 ^mins
69	Radeon RX 550 Series AMD/ATI [Radeon RX 550 Series]	AMD	AMD/ATI	74,915	67,111	1.12	21 ^hrs 30 ^mins
70	Radeon R7/R6 360 Series Bonaire [Radeon R7/R6 360 Series]	AMD	Bonaire	65,508	59,521	1.10	21 ^hrs 48 ^mins
71	Radeon RX Vega gfx902 raven [Radeon RX Vega gfx902]	AMD	raven	60,978	56,259	1.08	22 ^hrs 9 ^mins
72	Ryzen vega 8 mobile Raven [Ryzen vega 8 mobile]	AMD	Raven	46,307	54,400	0.85	28 ^hrs 12 ^mins
73	Radeon R7 Kaveri [Radeon R7]	AMD	Kaveri	42,262	54,400	0.78	30 ^hrs 54 ^mins
74	Radeon APU A4-6000 R2 Mullins [Radeon APU A4-6000 R2]	AMD	Mullins	5,469	54,400	0.10	238 ^hrs 44 ^mins

Research: COVID-19 Folding Project #13446

Project Summary AI Beta

Project team

Work unit

Official Project Description

Hardware Performance for Project 13446

GPU PPD Averages

Research: COVID-19 Folding Project #13446

Project Summary AI Beta

Project team

Work unit

Related projects

GPU PPD Averages