Folding project #13458, COVID-19 research

Research section Research projects and references

Project #13458 overview

Project Summary AI Beta

This project uses computer simulations to find promising drug candidates against COVID-19. The top picks are then made and tested in a lab. The project is open source, meaning anyone can participate! You can even donate to help fund the research.

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=VnyaAmM1nhE These 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 affordable COVID-19 therapies.

Project: BiotechnologyDrug Discovery / Open Science

The COVID Moonshot is a collaborative effort aiming to quickly create inexpensive and accessible treatments for COVID-19. It leverages open science principles by sharing data and research openly to accelerate the drug discovery process.

SARS-CoV-2

The scientific name for the virus that causes COVID-19.

Virus: Biotechnology, MedicineInfectious Disease / Respiratory Virus

SARS-CoV-2 is the virus responsible for causing COVID-19. It's a type of coronavirus that spreads through respiratory droplets and can lead to severe illness in some individuals.

Viral Protease

An enzyme essential for viral replication.

Enzyme: Biotechnology, PharmacologyMolecular Biology / Virus Replication

Viral proteases are enzymes that play a crucial role in the life cycle of viruses. They help break down viral proteins, allowing the virus to replicate and spread within the host.

Mpro

Main protease

Acronym: Biotechnology, PharmacologyMolecular Biology / Viral Protease

Mpro stands for the main protease of a virus. This enzyme is essential for viral replication and has become a target for antiviral drug development.

Compound Design

The process of creating new molecules with desired biological activity.

Process: Biotechnology, PharmacologyDrug Discovery / Medicinal Chemistry

Compound design is a crucial step in drug discovery. Scientists use their knowledge of molecular structures and biological targets to create new compounds that may have therapeutic effects.

Synthesis

The process of creating chemical compounds.

Process: Biotechnology, Chemical EngineeringChemistry / Drug Manufacturing

Synthesis refers to the creation of chemical compounds through various reactions and processes. In drug development, synthesis is crucial for producing large quantities of potential therapies.

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	6,559,089	302,180	21.71	1 ^hrs 6 ^mins
2	GeForce RTX 3080 Ti GA102 [GeForce RTX 3080 Ti]	Nvidia	GA102	6,082,793	295,597	20.58	1 ^hrs 10 ^mins
3	GeForce RTX 3080 Lite Hash Rate GA102 [GeForce RTX 3080 Lite Hash Rate]	Nvidia	GA102	5,555,998	285,484	19.46	1 ^hrs 14 ^mins
4	GeForce RTX 3080 GA102 [GeForce RTX 3080]	Nvidia	GA102	5,498,840	285,864	19.24	1 ^hrs 15 ^mins
5	GeForce RTX 2080 Ti Rev. A TU102 [GeForce RTX 2080 Ti Rev. A] M 13448	Nvidia	TU102	4,477,262	268,683	16.66	1 ^hrs 26 ^mins
6	GeForce RTX 3070 Ti GA104 [GeForce RTX 3070 Ti]	Nvidia	GA104	4,287,397	264,441	16.21	1 ^hrs 29 ^mins
7	GeForce RTX 2080 Ti TU102 [GeForce RTX 2080 Ti] M 13448	Nvidia	TU102	4,123,728	260,389	15.84	1 ^hrs 31 ^mins
8	GeForce RTX 3070 Lite Hash Rate GA104 [GeForce RTX 3070 Lite Hash Rate]	Nvidia	GA104	4,048,616	260,537	15.54	1 ^hrs 33 ^mins
9	GeForce RTX 2080 Rev. A TU104 [GeForce RTX 2080 Rev. A] 10068	Nvidia	TU104	3,726,326	253,114	14.72	1 ^hrs 38 ^mins
10	GeForce RTX 3070 GA104 [GeForce RTX 3070]	Nvidia	GA104	3,438,260	245,310	14.02	1 ^hrs 43 ^mins
11	GeForce RTX 2080 Super TU104 [GeForce RTX 2080 SUPER]	Nvidia	TU104	3,277,862	242,979	13.49	1 ^hrs 47 ^mins
12	GeForce RTX 3070 Mobile / Max-Q 8GB/16GB GA104M [GeForce RTX 3070 Mobile / Max-Q 8GB/16GB]	Nvidia	GA104M	3,119,552	239,055	13.05	1 ^hrs 50 ^mins
13	GeForce RTX 2070 SUPER TU104 [GeForce RTX 2070 SUPER] 8218	Nvidia	TU104	3,034,675	237,808	12.76	1 ^hrs 53 ^mins
14	GeForce GTX 1080 Ti GP102 [GeForce GTX 1080 Ti] 11380	Nvidia	GP102	2,983,933	235,494	12.67	1 ^hrs 54 ^mins
15	GeForce RTX 3060 Ti GA104 [GeForce RTX 3060 Ti]	Nvidia	GA104	2,808,166	230,375	12.19	1 ^hrs 58 ^mins
16	GeForce RTX 3060 Ti Lite Hash Rate GA104 [GeForce RTX 3060 Ti Lite Hash Rate]	Nvidia	GA104	2,666,479	213,029	12.52	1 ^hrs 55 ^mins
17	GeForce RTX 2070 Rev. A TU106 [GeForce RTX 2070 Rev. A] M 7465	Nvidia	TU106	2,530,435	220,440	11.48	2 ^hrs 5 ^mins
18	GeForce RTX 3060 GA106 [GeForce RTX 3060]	Nvidia	GA106	2,518,269	220,397	11.43	2 ^hrs 6 ^mins
19	Radeon RX 6900 XT Navi 21 [Radeon RX 6900 XT]	AMD	Navi 21	2,309,597	216,039	10.69	2 ^hrs 15 ^mins

20	GeForce RTX 2060 Super TU106 [GeForce RTX 2060 SUPER]	Nvidia	TU106	2,246,404	213,809	10.51	2 ^hrs 17 ^mins
21	GeForce RTX 2060 TU104 [GeForce RTX 2060]	Nvidia	TU104	2,070,928	208,527	9.93	2 ^hrs 25 ^mins
22	Quadro RTX 4000 TU104GL [Quadro RTX 4000]	Nvidia	TU104GL	2,044,721	207,546	9.85	2 ^hrs 26 ^mins
23	GeForce RTX 3060 Mobile / Max-Q GA106M [GeForce RTX 3060 Mobile / Max-Q]	Nvidia	GA106M	1,911,524	196,447	9.73	2 ^hrs 28 ^mins
24	Quadro RTX 5000 TU104GL [Quadro RTX 5000]	Nvidia	TU104GL	1,862,106	164,328	11.33	2 ^hrs 7 ^mins
25	TITAN X GP102 [TITAN X] 6144	Nvidia	GP102	1,845,445	172,339	10.71	2 ^hrs 14 ^mins
26	GeForce RTX 3060 Lite Hash Rate GA106 [GeForce RTX 3060 Lite Hash Rate]	Nvidia	GA106	1,824,879	193,644	9.42	2 ^hrs 33 ^mins
27	GeForce RTX 2070 TU106 [GeForce RTX 2070] M 6497	Nvidia	TU106	1,790,620	193,472	9.26	2 ^hrs 36 ^mins
28	Radeon RX 6800/6800 XT / 6900 XT Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]	AMD	Navi 21	1,720,154	194,806	8.83	2 ^hrs 43 ^mins
29	Quadro RTX 6000/8000 TU102GL [Quadro RTX 6000/8000]	Nvidia	TU102GL	1,537,863	191,092	8.05	2 ^hrs 59 ^mins
30	GeForce RTX 2060 Mobile TU106M [GeForce RTX 2060 Mobile]	Nvidia	TU106M	1,430,803	175,215	8.17	2 ^hrs 56 ^mins
31	GeForce RTX 2060 TU106 [Geforce RTX 2060]	Nvidia	TU106	1,408,847	169,780	8.30	2 ^hrs 54 ^mins
32	Radeon VII Vega 20 [Radeon VII] 13,284	AMD	Vega 20	1,372,106	181,466	7.56	3 ^hrs 10 ^mins
33	GeForce GTX 1080 GP104 [GeForce GTX 1080] 8873	Nvidia	GP104	1,366,425	180,517	7.57	3 ^hrs 10 ^mins
34	GeForce RTX 2060 Mobile TU106M [GeForce RTX 2060 Mobile] 4608	Nvidia	TU106M	1,359,358	181,307	7.50	3 ^hrs 12 ^mins
35	GeForce GTX 1660 SUPER TU116 [GeForce GTX 1660 SUPER]	Nvidia	TU116	1,297,234	177,267	7.32	3 ^hrs 17 ^mins
36	GeForce GTX 1070 GP104 [GeForce GTX 1070] 6463	Nvidia	GP104	1,262,209	173,719	7.27	3 ^hrs 18 ^mins
37	GeForce GTX 1070 Ti GP104 [GeForce GTX 1070 Ti] 8186	Nvidia	GP104	1,219,290	171,111	7.13	3 ^hrs 22 ^mins
38	GeForce GTX 980 Ti GM200 [GeForce GTX 980 Ti] 5632	Nvidia	GM200	1,215,486	173,602	7.00	3 ^hrs 26 ^mins
39	Radeon RX 5600 OEM/5600 XT/5700/5700 XT Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]	AMD	Navi 10	1,038,850	159,699	6.51	3 ^hrs 41 ^mins

40	Radeon RX Vega 56/64 Vega 10 XL/XT [Radeon RX Vega 56/64]	AMD	Vega 10 XL/XT	1,019,591	164,240	6.21	3 ^hrs 52 ^mins
41	GeForce GTX 1660 TU116 [GeForce GTX 1660]	Nvidia	TU116	1,017,086	164,484	6.18	3 ^hrs 53 ^mins
42	Radeon RX 6700/6700 XT / 6800M Navi 22 [Radeon RX 6700/6700 XT / 6800M]	AMD	Navi 22	919,217	156,752	5.86	4 ^hrs 6 ^mins
43	P104-100 GP104 [P104-100]	Nvidia	GP104	824,876	153,355	5.38	4 ^hrs 28 ^mins
44	GeForce GTX 1060 6GB GP106 [GeForce GTX 1060 6GB] 4372	Nvidia	GP106	778,195	150,934	5.16	4 ^hrs 39 ^mins
45	GeForce GTX 1650 SUPER TU116 [GeForce GTX 1650 SUPER]	Nvidia	TU116	742,304	148,633	4.99	4 ^hrs 48 ^mins
46	Radeon RX 6600/6600 XT/6600M Navi 23 [Radeon RX 6600/6600 XT/6600M]	AMD	Navi 23	708,298	145,736	4.86	4 ^hrs 56 ^mins
47	GeForce GTX 1650 TU117 [GeForce GTX 1650] 3091	Nvidia	TU117	668,963	143,686	4.66	5 ^hrs 9 ^mins
48	GeForce GTX 1060 3GB GP106 [GeForce GTX 1060 3GB] 3935	Nvidia	GP106	662,785	142,542	4.65	5 ^hrs 10 ^mins
49	GeForce GTX 1650 Mobile / Max-Q TU117M [GeForce GTX 1650 Mobile / Max-Q]	Nvidia	TU117M	508,201	131,423	3.87	6 ^hrs 12 ^mins
50	Radeon RX 470/480/570/580/590 Ellesmere XT [Radeon RX 470/480/570/580/590]	AMD	Ellesmere XT	441,693	120,796	3.66	6 ^hrs 34 ^mins
51	GeForce GTX 1650 TU117 [GeForce GTX 1650]	Nvidia	TU117	363,595	113,666	3.20	7 ^hrs 30 ^mins
52	T600 TU117GL [T600]	Nvidia	TU117GL	347,220	112,770	3.08	7 ^hrs 48 ^mins
53	Radeon RX Vega M XL [Radeon RX Vega M XL]	AMD	Vega	151,597	84,747	1.79	13 ^hrs 25 ^mins
54	Polaris11 Baffin [Polaris11]	AMD	Baffin	25,094	54,400	0.46	52 ^hrs 2 ^mins
55	Radeon APU A4-6000 R2 Mullins [Radeon APU A4-6000 R2]	AMD	Mullins	9,834	54,400	0.18	132 ^hrs 46 ^mins

Research: COVID-19 Folding Project #13458

Project Summary AI Beta

Project team

Work unit

Official Project Description

Hardware Performance for Project 13458

GPU PPD Averages

Research: COVID-19 Folding Project #13458

Project Summary AI Beta

Project team

Work unit

Related projects

GPU PPD Averages