Folding project #13438, COVID-19 research

Research section Research projects and references

Project #13438 overview

Project Summary AI Beta

The project relates to using computer simulations to find promising drug candidates against COVID-19. Top scoring molecules are then tested in a lab. This open science project is working towards a cheap and accessible treatment for COVID-19.

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.

compound

A substance with a defined chemical structure.

Scientific: BiotechnologyPharmacology / Drug Discovery

In drug discovery, a compound refers to a molecule synthesized or identified for its potential therapeutic effect. Chemists create and screen thousands of compounds to find those that interact with specific biological targets, aiming to treat diseases.

COVID Moonshot

A global collaborative effort to rapidly develop effective treatments for COVID-19.

Program: BiotechnologyMedicine / Drug Discovery

The COVID Moonshot is an international research initiative focused on accelerating the development of new therapies for COVID-19. It involves scientists, researchers, and organizations from around the world working together to identify promising drug candidates, expedite clinical trials, and make treatments widely accessible.

SARS-CoV-2

Severe Acute Respiratory Syndrome Coronavirus 2

Scientific: BiotechnologyPathology / Virology

SARS-CoV-2 is the virus responsible for causing COVID-19. It is a respiratory virus that spreads through droplets released when an infected person coughs or sneezes. The virus can infect the lungs and other organs, leading to severe illness in some cases.

Viral protease

An enzyme produced by viruses that is essential for their replication.

Scientific: BiotechnologyPathology / Virology

Viral proteases are enzymes crucial for the life cycle of viruses. They play a key role in processing viral proteins, allowing the virus to assemble new viral particles and spread infection. Targeting viral proteases with drugs can inhibit viral replication and treat viral infections.

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	5,794,255	291,741	19.86	1 ^hrs 13 ^mins
2	GeForce RTX 3080 10GB / 20GB GA102 [GeForce RTX 3080 10GB / 20GB]	Nvidia	GA102	5,140,033	276,510	18.59	1 ^hrs 17 ^mins
3	GeForce RTX 2080 Ti Rev. A TU102 [GeForce RTX 2080 Ti Rev. A] M 13448	Nvidia	TU102	4,413,573	267,888	16.48	1 ^hrs 27 ^mins
4	TITAN RTX TU102 [TITAN RTX] 16310	Nvidia	TU102	4,025,241	260,575	15.45	1 ^hrs 33 ^mins
5	GeForce RTX 2080 Ti TU102 [GeForce RTX 2080 Ti] M 13448	Nvidia	TU102	3,662,832	252,305	14.52	1 ^hrs 39 ^mins
6	GeForce RTX 2080 Rev. A TU104 [GeForce RTX 2080 Rev. A] 10068	Nvidia	TU104	3,204,571	240,756	13.31	1 ^hrs 48 ^mins
7	Radeon RX 6800/6800 XT / 6900 XT Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]	AMD	Navi 21	3,009,019	234,482	12.83	1 ^hrs 52 ^mins
8	GeForce RTX 3070 GA104 [GeForce RTX 3070]	Nvidia	GA104	2,907,240	229,463	12.67	1 ^hrs 54 ^mins
9	GeForce RTX 2080 SUPER Mobile / Max-Q TU104M [GeForce RTX 2080 SUPER Mobile / Max-Q]	Nvidia	TU104M	2,724,736	227,013	12.00	1 ^hrs 60 ^mins
10	GeForce RTX 2080 Super TU104 [GeForce RTX 2080 SUPER]	Nvidia	TU104	2,720,465	227,942	11.93	2 ^hrs 1 ^mins
11	GeForce GTX 1080 Ti GP102 [GeForce GTX 1080 Ti] 11380	Nvidia	GP102	2,706,293	227,729	11.88	2 ^hrs 1 ^mins
12	GeForce RTX 3060 Ti GA104 [GeForce RTX 3060 Ti]	Nvidia	GA104	2,583,646	223,992	11.53	2 ^hrs 5 ^mins
13	GeForce RTX 2070 SUPER TU104 [GeForce RTX 2070 SUPER]	Nvidia	TU104	2,503,652	222,106	11.27	2 ^hrs 8 ^mins
14	GeForce RTX 2070 Rev. A TU106 [GeForce RTX 2070 Rev. A] M 7465	Nvidia	TU106	2,435,143	219,561	11.09	2 ^hrs 10 ^mins
15	GeForce RTX 2070 SUPER TU104 [GeForce RTX 2070 SUPER] 8218	Nvidia	TU104	2,360,501	215,431	10.96	2 ^hrs 11 ^mins
16	Quadro RTX 6000/8000 TU102GL [Quadro RTX 6000/8000]	Nvidia	TU102GL	2,342,357	208,504	11.23	2 ^hrs 8 ^mins
17	GeForce RTX 2080 TU104 [GeForce RTX 2080]	Nvidia	TU104	2,258,084	213,530	10.58	2 ^hrs 16 ^mins
18	TITAN Xp GP102 [TITAN Xp] 12150	Nvidia	GP102	2,247,181	202,439	11.10	2 ^hrs 10 ^mins
19	GeForce RTX 2070 TU106 [GeForce RTX 2070] M 6497	Nvidia	TU106	2,141,496	208,555	10.27	2 ^hrs 20 ^mins

20	GeForce RTX 2060 Super TU106 [GeForce RTX 2060 SUPER]	Nvidia	TU106	2,080,926	208,238	9.99	2 ^hrs 24 ^mins
21	GeForce RTX 2060 TU106 [Geforce RTX 2060]	Nvidia	TU106	1,715,248	195,386	8.78	2 ^hrs 44 ^mins
22	Quadro RTX 4000 TU104GL [Quadro RTX 4000]	Nvidia	TU104GL	1,669,005	193,446	8.63	2 ^hrs 47 ^mins
23	GeForce GTX 1080 GP104 [GeForce GTX 1080] 8873	Nvidia	GP104	1,524,051	188,245	8.10	2 ^hrs 58 ^mins
24	GeForce GTX 1070 Ti GP104 [GeForce GTX 1070 Ti] 8186	Nvidia	GP104	1,502,515	188,171	7.98	3 ^hrs 0 ^mins
25	Radeon VII Vega 20 [Radeon VII] 13,284	AMD	Vega 20	1,444,045	178,869	8.07	2 ^hrs 58 ^mins
26	GeForce GTX 1070 GP104 [GeForce GTX 1070] 6463	Nvidia	GP104	1,408,402	183,507	7.67	3 ^hrs 8 ^mins
27	GeForce RTX 2060 Mobile / Max-Q TU106M [GeForce RTX 2060 Mobile / Max-Q] 4550	Nvidia	TU106M	1,317,236	176,714	7.45	3 ^hrs 13 ^mins
28	GeForce RTX 2060 TU104 [GeForce RTX 2060]	Nvidia	TU104	1,294,549	164,953	7.85	3 ^hrs 3 ^mins
29	Radeon RX 5600/5600 XT - 5700/5700 XT Navi 10 [Radeon RX 5600 OEM/5600 XT / 5700/5700 XT]	AMD	Navi 10	1,239,118	176,391	7.02	3 ^hrs 25 ^mins
30	GeForce GTX Titan X GM200 [GeForce GTX Titan X] 6144	Nvidia	GM200	1,237,837	173,816	7.12	3 ^hrs 22 ^mins
31	GeForce GTX 1660 SUPER TU116 [GeForce GTX 1660 SUPER]	Nvidia	TU116	1,108,911	167,831	6.61	3 ^hrs 38 ^mins
32	GeForce RTX 2060 Mobile TU106M [GeForce RTX 2060 Mobile]	Nvidia	TU106M	1,108,819	166,993	6.64	3 ^hrs 37 ^mins
33	GeForce GTX 1660 Ti TU116 [GeForce GTX 1660 Ti]	Nvidia	TU116	1,103,376	167,320	6.59	3 ^hrs 38 ^mins
34	GeForce GTX 980 Ti GM200 [GeForce GTX 980 Ti] 5632	Nvidia	GM200	1,069,470	166,496	6.42	3 ^hrs 44 ^mins
35	Tesla M40 GM200GL [Tesla M40] 6844	Nvidia	GM200GL	1,051,257	163,137	6.44	3 ^hrs 43 ^mins
36	GeForce GTX 1660 TU116 [GeForce GTX 1660]	Nvidia	TU116	951,474	159,522	5.96	4 ^hrs 1 ^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	898,099	156,151	5.75	4 ^hrs 10 ^mins
38	Radeon RX Vega 56/64 Vega 10 XL/XT [Radeon RX Vega 56/64]	AMD	Vega 10 XL/XT	863,520	154,746	5.58	4 ^hrs 18 ^mins
39	P104-100 GP104 [P104-100]	Nvidia	GP104	773,669	149,966	5.16	4 ^hrs 39 ^mins

40	GeForce GTX 1070 GP104 [GeForce GTX 1070]	Nvidia	GP104	749,279	148,417	5.05	4 ^hrs 45 ^mins
41	GeForce GTX 1650 Ti Mobile TU116M [GeForce GTX 1650 Ti Mobile]	Nvidia	TU116M	697,388	145,132	4.81	4 ^hrs 60 ^mins
42	GeForce GTX 1650 SUPER TU116 [GeForce GTX 1650 SUPER]	Nvidia	TU116	694,476	139,768	4.97	4 ^hrs 50 ^mins
43	GeForce GTX 1060 6GB GP106 [GeForce GTX 1060 6GB] 4372	Nvidia	GP106	677,136	143,586	4.72	5 ^hrs 5 ^mins
44	GeForce GTX 1650 TU116 [GeForce GTX 1650] 2984	Nvidia	TU116	552,174	132,941	4.15	5 ^hrs 47 ^mins
45	P106-100 GP106 [P106-100]	Nvidia	GP106	547,547	133,907	4.09	5 ^hrs 52 ^mins
46	GeForce GTX 1650 Mobile / Max-Q TU117M [GeForce GTX 1650 Mobile / Max-Q]	Nvidia	TU117M	547,323	134,237	4.08	5 ^hrs 53 ^mins
47	GeForce GTX 1060 3GB GP106 [GeForce GTX 1060 3GB] 3935	Nvidia	GP106	543,722	133,461	4.07	5 ^hrs 53 ^mins
48	Quadro T2000 Mobile / Max-Q TU117GLM [Quadro T2000 Mobile / Max-Q]	Nvidia	TU117GLM	519,298	132,004	3.93	6 ^hrs 6 ^mins
49	Radeon R9 200/300 Series Hawaii [Radeon R9 200/300 Series]	AMD	Hawaii	441,677	119,996	3.68	6 ^hrs 31 ^mins
50	Radeon R9 200/300X Series Hawaii [Radeon R9 200/300X Series]	AMD	Hawaii	416,295	122,171	3.41	7 ^hrs 3 ^mins
51	Radeon R9 Fury X Fiji XT [Radeon R9 Fury X]	AMD	Fiji XT	396,804	116,305	3.41	7 ^hrs 2 ^mins
52	Radeon RX 470/480/570/580/590 Ellesmere XT [Radeon RX 470/480/570/580/590]	AMD	Ellesmere XT	373,253	114,635	3.26	7 ^hrs 22 ^mins
53	P106-090 GP106 [P106-090]	Nvidia	GP106	348,073	115,068	3.02	7 ^hrs 56 ^mins
54	Radeon RX 5500/5500M / Pro 5500M Navi 14 [Radeon RX 5500/5500M / Pro 5500M]	AMD	Navi 14	339,880	99,367	3.42	7 ^hrs 1 ^mins
55	GeForce GTX 1050 LP GP107 [GeForce GTX 1050 LP] 1862	Nvidia	GP107	318,918	112,230	2.84	8 ^hrs 27 ^mins
56	Quadro P1000 GP107GL [Quadro P1000]	Nvidia	GP107GL	207,246	96,950	2.14	11 ^hrs 14 ^mins
57	Radeon R9 200/300 Series Tonga [Radeon R9 200/300 Series]	AMD	Tonga	158,400	87,593	1.81	13 ^hrs 16 ^mins
58	Radeon RX Vega M XL [Radeon RX Vega M XL]	AMD	Vega	149,836	78,562	1.91	12 ^hrs 35 ^mins
59	Radeon RX 460 Baffin XT [Radeon RX 460]	AMD	Baffin XT	115,074	77,889	1.48	16 ^hrs 15 ^mins

60	Radeon HD 7790 Bonaire XT [Radeon HD 7790]	AMD	Bonaire XT	93,639	66,356	1.41	17 ^hrs 0 ^mins
61	Radeon R7/R6 360 Series Bonaire [Radeon R7/R6 360 Series]	AMD	Bonaire	63,305	59,118	1.07	22 ^hrs 25 ^mins
62	Radeon RX Vega gfx902 raven [Radeon RX Vega gfx902]	AMD	raven	58,611	62,362	0.94	25 ^hrs 32 ^mins
63	Ryzen vega 8 mobile Raven [Ryzen vega 8 mobile]	AMD	Raven	45,266	54,400	0.83	28 ^hrs 51 ^mins
64	Ryzen 4900HS mobile Renoir [Ryzen 4900HS mobile]	AMD	Renoir	30,701	54,400	0.56	42 ^hrs 32 ^mins
65	Radeon APU A4-6000 R2 Mullins [Radeon APU A4-6000 R2]	AMD	Mullins	5,420	54,400	0.10	240 ^hrs 53 ^mins

Research: COVID-19 Folding Project #13438

Project Summary AI Beta

Project team

Work unit

Official Project Description

Hardware Performance for Project 13438

GPU PPD Averages

Research: COVID-19 Folding Project #13438

Project Summary AI Beta

Project team

Work unit

Related projects

GPU PPD Averages