Folding project #13444, COVID-19 research

Research section Research projects and references

Project #13444 overview

Project Summary AI Beta

Scientists are using computer simulations to find new drugs against the COVID-19 virus. The top-scoring drug candidates will be made in a lab and tested. This project is open science, meaning anyone can see their progress and even help fund it. Learn more at covid.postera.ai

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

An initiative to rapidly develop open-source, inexpensive COVID-19 therapies.

Program: BiotechnologyDrug Discovery / COVID-19 Therapeutics

The COVID Moonshot is a global collaboration focused on accelerating the development of effective and affordable treatments for COVID-19. It leverages open science principles and crowd-sourced research to identify promising drug candidates and make them freely accessible to researchers and healthcare providers worldwide.

SARS-CoV-2

The virus responsible for the disease COVID-19.

Virus: Biotechnology, HealthcarePathology / Infectious Diseases

SARS-CoV-2 is a highly contagious coronavirus that causes the respiratory illness known as COVID-19. It spreads primarily through respiratory droplets released when an infected person coughs, sneezes, or talks. Symptoms can range from mild to severe and may include fever, cough, shortness of breath, fatigue, and loss of taste or smell.

Viral Protease

An enzyme produced by viruses that plays a crucial role in their replication.

Protein: Biotechnology, PharmaceuticalsPathology / Infectious Diseases

Viral proteases are enzymes essential for the replication of many viruses. They cleave viral proteins into smaller units, allowing them to assemble and spread. Inhibiting these proteases can effectively block viral replication, making them important targets for antiviral drugs.

Mpro

Main viral protease

Acronym: BiotechnologyPharmacology / Antiviral Drug Discovery

Mpro stands for Main Viral Protease. It's a critical enzyme produced by the SARS-CoV-2 virus that plays a vital role in its replication process.

Open Science

A movement promoting transparency and collaboration in scientific research.

Concept: Biotechnology, AcademiaResearch Methodology / Drug Discovery

Open Science advocates for making research data, methods, and results freely accessible to all. This promotes transparency, collaboration, and faster progress in scientific discovery.

Enamine

A chemical supplier that provides a wide range of compounds for research purposes.

Company: BiotechnologyChemical Synthesis / Drug Discovery

Enamine is a company that specializes in providing researchers with access to a vast library of chemical compounds. They offer a diverse catalog of building blocks and intermediates essential for drug discovery and other scientific applications.

GoFundMe

A website that allows individuals to raise funds for various causes.

Platform: Technology, Non-ProfitCrowdfunding / Non-Profit Fundraising

GoFundMe is an online platform where people can create fundraising campaigns to support personal projects, emergencies, or charitable endeavors. It connects individuals with potential donors who contribute to their goals.

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	5,449,476	284,408	19.16	1 ^hrs 15 ^mins
2	GeForce RTX 3080 10GB / 20GB GA102 [GeForce RTX 3080 10GB / 20GB]	Nvidia	GA102	5,048,664	279,208	18.08	1 ^hrs 20 ^mins
3	GeForce RTX 2080 Ti Rev. A TU102 [GeForce RTX 2080 Ti Rev. A] M 13448	Nvidia	TU102	4,374,392	266,746	16.40	1 ^hrs 28 ^mins
4	GeForce RTX 2080 Ti TU102 [GeForce RTX 2080 Ti] M 13448	Nvidia	TU102	3,609,435	250,710	14.40	1 ^hrs 40 ^mins
5	GeForce RTX 3070 GA104 [GeForce RTX 3070]	Nvidia	GA104	3,215,297	239,326	13.43	1 ^hrs 47 ^mins
6	GeForce RTX 2080 Rev. A TU104 [GeForce RTX 2080 Rev. A] 10068	Nvidia	TU104	3,004,082	237,175	12.67	1 ^hrs 54 ^mins
7	Radeon RX 6800/6800 XT / 6900 XT Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]	AMD	Navi 21	2,990,094	233,820	12.79	1 ^hrs 53 ^mins
8	GeForce RTX 2080 Super TU104 [GeForce RTX 2080 SUPER]	Nvidia	TU104	2,775,310	228,906	12.12	1 ^hrs 59 ^mins
9	GeForce GTX 1080 Ti GP102 [GeForce GTX 1080 Ti] 11380	Nvidia	GP102	2,661,158	226,992	11.72	2 ^hrs 3 ^mins
10	GeForce RTX 2070 SUPER TU104 [GeForce RTX 2070 SUPER] 8218	Nvidia	TU104	2,652,926	226,485	11.71	2 ^hrs 3 ^mins
11	GeForce RTX 3060 Ti GA104 [GeForce RTX 3060 Ti]	Nvidia	GA104	2,580,971	221,453	11.65	2 ^hrs 4 ^mins
12	GeForce RTX 2070 Rev. A TU106 [GeForce RTX 2070 Rev. A] M 7465	Nvidia	TU106	2,306,931	216,126	10.67	2 ^hrs 15 ^mins
13	Quadro RTX 6000/8000 TU102GL [Quadro RTX 6000/8000]	Nvidia	TU102GL	2,294,877	214,837	10.68	2 ^hrs 15 ^mins
14	GeForce RTX 2080 TU104 [GeForce RTX 2080]	Nvidia	TU104	2,247,427	211,693	10.62	2 ^hrs 16 ^mins
15	GeForce RTX 2060 Super TU106 [GeForce RTX 2060 SUPER]	Nvidia	TU106	2,019,381	204,809	9.86	2 ^hrs 26 ^mins
16	GeForce RTX 2070 TU106 [GeForce RTX 2070] M 6497	Nvidia	TU106	1,949,934	200,952	9.70	2 ^hrs 28 ^mins
17	Radeon VII Vega 20 [Radeon VII] 13,284	AMD	Vega 20	1,936,300	202,623	9.56	2 ^hrs 31 ^mins
18	GeForce RTX 2060 TU104 [GeForce RTX 2060]	Nvidia	TU104	1,805,640	199,080	9.07	2 ^hrs 39 ^mins
19	GeForce RTX 2060 TU106 [Geforce RTX 2060]	Nvidia	TU106	1,690,090	194,693	8.68	2 ^hrs 46 ^mins

20	Quadro RTX 4000 TU104GL [Quadro RTX 4000]	Nvidia	TU104GL	1,625,822	192,635	8.44	2 ^hrs 51 ^mins
21	GeForce GTX 1080 GP104 [GeForce GTX 1080] 8873	Nvidia	GP104	1,507,011	186,070	8.10	2 ^hrs 58 ^mins
22	GeForce GTX 1070 Ti GP104 [GeForce GTX 1070 Ti] 8186	Nvidia	GP104	1,422,873	184,581	7.71	3 ^hrs 7 ^mins
23	GeForce GTX 1070 GP104 [GeForce GTX 1070] 6463	Nvidia	GP104	1,360,951	180,502	7.54	3 ^hrs 11 ^mins
24	GeForce GTX 1660 Ti TU116 [GeForce GTX 1660 Ti]	Nvidia	TU116	1,308,641	177,925	7.36	3 ^hrs 16 ^mins
25	GeForce RTX 2060 Mobile TU106M [GeForce RTX 2060 Mobile]	Nvidia	TU106M	1,157,932	152,141	7.61	3 ^hrs 9 ^mins
26	GeForce GTX 1660 SUPER TU116 [GeForce GTX 1660 SUPER]	Nvidia	TU116	1,138,440	168,961	6.74	3 ^hrs 34 ^mins
27	GeForce GTX 980 Ti GM200 [GeForce GTX 980 Ti] 5632	Nvidia	GM200	1,079,568	167,204	6.46	3 ^hrs 43 ^mins
28	Radeon RX Vega 56/64 Vega 10 XL/XT [Radeon RX Vega 56/64]	AMD	Vega 10 XL/XT	984,842	162,604	6.06	3 ^hrs 58 ^mins
29	GeForce GTX 1660 TU116 [GeForce GTX 1660]	Nvidia	TU116	933,733	156,268	5.98	4 ^hrs 1 ^mins
30	Radeon RX 5600 OEM/5600 XT/5700/5700 XT Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]	AMD	Navi 10	862,991	154,057	5.60	4 ^hrs 17 ^mins
31	P104-100 GP104 [P104-100]	Nvidia	GP104	774,913	150,328	5.15	4 ^hrs 39 ^mins
32	GeForce GTX 1070 GP104 [GeForce GTX 1070]	Nvidia	GP104	740,057	147,831	5.01	4 ^hrs 48 ^mins
33	GeForce GTX 1650 SUPER TU116 [GeForce GTX 1650 SUPER]	Nvidia	TU116	721,024	143,275	5.03	4 ^hrs 46 ^mins
34	GeForce GTX 1060 6GB GP106 [GeForce GTX 1060 6GB] 4372	Nvidia	GP106	650,930	138,804	4.69	5 ^hrs 7 ^mins
35	GeForce GTX 1060 3GB GP106 [GeForce GTX 1060 3GB] 3935	Nvidia	GP106	641,899	140,912	4.56	5 ^hrs 16 ^mins
36	GeForce GTX 1650 Ti Mobile TU116M [GeForce GTX 1650 Ti Mobile]	Nvidia	TU116M	623,143	136,027	4.58	5 ^hrs 14 ^mins
37	Radeon RX 5500/5500M / Pro 5500M Navi 14 [Radeon RX 5500/5500M / Pro 5500M]	AMD	Navi 14	555,975	134,479	4.13	5 ^hrs 48 ^mins
38	GeForce GTX 1650 TU116 [GeForce GTX 1650] 2984	Nvidia	TU116	551,699	134,229	4.11	5 ^hrs 50 ^mins
39	P106-100 GP106 [P106-100]	Nvidia	GP106	536,873	133,113	4.03	5 ^hrs 57 ^mins

40	Quadro T2000 Mobile / Max-Q TU117GLM [Quadro T2000 Mobile / Max-Q]	Nvidia	TU117GLM	504,036	129,051	3.91	6 ^hrs 9 ^mins
41	GeForce GTX 1650 Mobile / Max-Q TU117M [GeForce GTX 1650 Mobile / Max-Q]	Nvidia	TU117M	493,557	129,097	3.82	6 ^hrs 17 ^mins
42	Radeon RX 470/480/570/580/590 Ellesmere XT [Radeon RX 470/480/570/580/590]	AMD	Ellesmere XT	480,529	125,403	3.83	6 ^hrs 16 ^mins
43	Radeon R9 200/300X Series Hawaii [Radeon R9 200/300X Series]	AMD	Hawaii	444,900	124,957	3.56	6 ^hrs 44 ^mins
44	Radeon R9 200/300 Series Hawaii [Radeon R9 200/300 Series]	AMD	Hawaii	441,401	119,788	3.68	6 ^hrs 31 ^mins
45	Radeon R9 Fury X Fiji XT [Radeon R9 Fury X]	AMD	Fiji XT	419,626	120,047	3.50	6 ^hrs 52 ^mins
46	P106-090 GP106 [P106-090]	Nvidia	GP106	334,759	113,704	2.94	8 ^hrs 9 ^mins
47	GeForce GTX 1050 LP GP107 [GeForce GTX 1050 LP] 1862	Nvidia	GP107	329,352	113,069	2.91	8 ^hrs 14 ^mins
48	Radeon R9 200/300 Series Tonga [Radeon R9 200/300 Series]	AMD	Tonga	185,424	93,324	1.99	12 ^hrs 5 ^mins
49	Quadro P1000 GP107GL [Quadro P1000]	Nvidia	GP107GL	147,074	84,337	1.74	13 ^hrs 46 ^mins
50	Radeon R9 280/HD 7900/8950 Tahiti PRO [Radeon R9 280/HD 7900/8950]	AMD	Tahiti PRO	145,230	86,448	1.68	14 ^hrs 17 ^mins
51	Radeon RX Vega M XL [Radeon RX Vega M XL]	AMD	Vega	127,444	67,370	1.89	12 ^hrs 41 ^mins
52	Ryzen 4900HS mobile Renoir [Ryzen 4900HS mobile]	AMD	Renoir	65,241	61,502	1.06	22 ^hrs 37 ^mins
53	Radeon R7/R6 360 Series Bonaire [Radeon R7/R6 360 Series]	AMD	Bonaire	59,798	54,400	1.10	21 ^hrs 50 ^mins
54	Ryzen vega 8 mobile Raven [Ryzen vega 8 mobile]	AMD	Raven	46,476	54,400	0.85	28 ^hrs 6 ^mins
55	Radeon RX Vega gfx902 raven [Radeon RX Vega gfx902]	AMD	raven	41,133	54,400	0.76	31 ^hrs 44 ^mins
56	Radeon APU A4-6000 R2 Mullins [Radeon APU A4-6000 R2]	AMD	Mullins	6,923	54,400	0.13	188 ^hrs 35 ^mins

Research: COVID-19 Folding Project #13444

Project Summary AI Beta

Project team

Work unit

Official Project Description

Hardware Performance for Project 13444

GPU PPD Averages

Research: COVID-19 Folding Project #13444

Project Summary AI Beta

Project team

Work unit

Related projects

GPU PPD Averages