Folding project #13428, COVID-19 research

Research section Research projects and references

Project #13428 overview

Project Summary AI Beta

Scientists are using computer simulations to find new drugs that can stop the COVID-19 virus. Top candidates will be made in a lab and tested. This project is open science, meaning anyone can see the results and help. You can even donate to support the effort!

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 chemical substance with a defined structure.

Technical: BiotechnologyPharmacology / Drug Discovery

In drug discovery, a compound refers to a molecule that has potential medicinal properties. Chemists synthesize and test thousands of compounds to find those that effectively target diseases. These compounds are then evaluated for safety and efficacy in clinical trials.

synthesis

The process of creating a chemical compound from simpler substances.

Technical: BiotechnologyChemistry / Organic Chemistry

Synthesis is the process used to create new molecules, including those with potential medicinal applications. In drug discovery, synthesis involves combining different chemical components in specific ways to produce novel compounds that can be tested for their therapeutic effects.

protease

An enzyme that breaks down proteins.

Scientific: PharmacologyBiochemistry / Enzymology

Proteases are a crucial class of enzymes that break down proteins into smaller peptides or amino acids. They play vital roles in various biological processes, including digestion, immune responses, and cellular signaling. In drug development, protease inhibitors are used to target specific proteases involved in disease pathways.

SARS-CoV-2

Severe Acute Respiratory Syndrome Coronavirus 2

Scientific: MedicineVirology / Coronavirus

SARS-CoV-2 is the virus responsible for causing COVID-19. It belongs to the coronavirus family and spreads primarily through respiratory droplets. The virus infects cells in the lungs and other parts of the body, leading to a range of symptoms from mild to severe.

COVID-19

Coronavirus Disease 2019

Scientific: MedicineInfectious Diseases / Respiratory Infections

COVID-19 is the infectious disease caused by the SARS-CoV-2 virus. It emerged in late 2019 and rapidly spread globally. Symptoms can include fever, cough, shortness of breath, fatigue, and loss of taste or smell. Severe cases may require hospitalization.

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	6,063,606	293,020	20.69	1 ^hrs 10 ^mins
2	GeForce RTX 3080 10GB / 20GB GA102 [GeForce RTX 3080 10GB / 20GB]	Nvidia	GA102	4,506,410	266,085	16.94	1 ^hrs 25 ^mins
3	GeForce RTX 2080 Ti Rev. A TU102 [GeForce RTX 2080 Ti Rev. A] M 13448	Nvidia	TU102	4,421,635	267,448	16.53	1 ^hrs 27 ^mins
4	TITAN RTX TU102 [TITAN RTX] 16310	Nvidia	TU102	3,985,335	259,504	15.36	1 ^hrs 34 ^mins
5	GeForce RTX 2080 Ti TU102 [GeForce RTX 2080 Ti] M 13448	Nvidia	TU102	3,551,348	249,724	14.22	1 ^hrs 41 ^mins
6	GeForce RTX 3070 GA104 [GeForce RTX 3070]	Nvidia	GA104	3,085,221	236,268	13.06	1 ^hrs 50 ^mins
7	GeForce RTX 2080 Rev. A TU104 [GeForce RTX 2080 Rev. A] 10068	Nvidia	TU104	3,020,315	237,129	12.74	1 ^hrs 53 ^mins
8	GeForce RTX 2080 Super TU104 [GeForce RTX 2080 SUPER]	Nvidia	TU104	2,944,909	232,655	12.66	1 ^hrs 54 ^mins
9	Radeon RX 6800/6800 XT / 6900 XT Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]	AMD	Navi 21	2,757,685	227,788	12.11	1 ^hrs 59 ^mins
10	TITAN Xp GP102 [TITAN Xp] 12150	Nvidia	GP102	2,504,719	213,534	11.73	2 ^hrs 3 ^mins
11	GeForce RTX 3060 Ti GA104 [GeForce RTX 3060 Ti]	Nvidia	GA104	2,448,049	217,954	11.23	2 ^hrs 8 ^mins
12	GeForce RTX 2080 TU104 [GeForce RTX 2080]	Nvidia	TU104	2,419,236	218,277	11.08	2 ^hrs 10 ^mins
13	GeForce RTX 2070 Rev. A TU106 [GeForce RTX 2070 Rev. A] M 7465	Nvidia	TU106	2,331,084	216,415	10.77	2 ^hrs 14 ^mins
14	GeForce RTX 2070 SUPER TU104 [GeForce RTX 2070 SUPER]	Nvidia	TU104	2,329,607	217,015	10.73	2 ^hrs 14 ^mins
15	GeForce GTX 1080 Ti GP102 [GeForce GTX 1080 Ti] 11380	Nvidia	GP102	2,238,058	213,013	10.51	2 ^hrs 17 ^mins
16	GeForce RTX 2070 SUPER TU104 [GeForce RTX 2070 SUPER] 8218	Nvidia	TU104	2,158,555	206,686	10.44	2 ^hrs 18 ^mins
17	GeForce RTX 2060 Super TU106 [GeForce RTX 2060 SUPER]	Nvidia	TU106	2,120,946	207,990	10.20	2 ^hrs 21 ^mins
18	Quadro RTX 6000/8000 TU102GL [Quadro RTX 6000/8000]	Nvidia	TU102GL	2,073,755	209,605	9.89	2 ^hrs 26 ^mins
19	Quadro RTX 4000 TU104GL [Quadro RTX 4000]	Nvidia	TU104GL	1,767,956	194,641	9.08	2 ^hrs 39 ^mins

20	GeForce RTX 2070 TU106 [GeForce RTX 2070] M 6497	Nvidia	TU106	1,713,150	182,556	9.38	2 ^hrs 33 ^mins
21	GeForce RTX 2060 TU106 [Geforce RTX 2060]	Nvidia	TU106	1,658,826	193,133	8.59	2 ^hrs 48 ^mins
22	GeForce RTX 2060 TU104 [GeForce RTX 2060]	Nvidia	TU104	1,594,157	189,879	8.40	2 ^hrs 52 ^mins
23	GeForce GTX 1070 Ti GP104 [GeForce GTX 1070 Ti] 8186	Nvidia	GP104	1,370,747	179,958	7.62	3 ^hrs 9 ^mins
24	GeForce RTX 2060 Mobile TU106M [GeForce RTX 2060 Mobile] 4608	Nvidia	TU106M	1,368,657	182,171	7.51	3 ^hrs 12 ^mins
25	GeForce GTX 1080 GP104 [GeForce GTX 1080] 8873	Nvidia	GP104	1,340,148	180,042	7.44	3 ^hrs 13 ^mins
26	GeForce GTX 1070 GP104 [GeForce GTX 1070] 6463	Nvidia	GP104	1,301,444	177,265	7.34	3 ^hrs 16 ^mins
27	GeForce GTX Titan X GM200 [GeForce GTX Titan X] 6144	Nvidia	GM200	1,126,521	168,173	6.70	3 ^hrs 35 ^mins
28	GeForce GTX 980 Ti GM200 [GeForce GTX 980 Ti] 5632	Nvidia	GM200	1,085,881	167,756	6.47	3 ^hrs 42 ^mins
29	GeForce GTX 1660 SUPER TU116 [GeForce GTX 1660 SUPER]	Nvidia	TU116	1,081,636	166,653	6.49	3 ^hrs 42 ^mins
30	GeForce GTX 1660 Ti TU116 [GeForce GTX 1660 Ti]	Nvidia	TU116	1,064,303	166,727	6.38	3 ^hrs 46 ^mins
31	Radeon RX Vega 56/64 Vega 10 XL/XT [Radeon RX Vega 56/64]	AMD	Vega 10 XL/XT	1,002,132	162,713	6.16	3 ^hrs 54 ^mins
32	GeForce RTX 2060 Mobile / Max-Q TU106M [GeForce RTX 2060 Mobile / Max-Q] 4550	Nvidia	TU106M	955,682	160,011	5.97	4 ^hrs 1 ^mins
33	Radeon RX 5600/5600 XT - 5700/5700 XT Navi 10 [Radeon RX 5600 OEM/5600 XT / 5700/5700 XT]	AMD	Navi 10	941,036	158,586	5.93	4 ^hrs 3 ^mins
34	GeForce GTX 1660 TU116 [GeForce GTX 1660]	Nvidia	TU116	821,510	149,469	5.50	4 ^hrs 22 ^mins
35	GeForce GTX 780 Ti GK110 [GeForce GTX 780 Ti] 5046	Nvidia	GK110	794,207	151,564	5.24	4 ^hrs 35 ^mins
36	GeForce GTX 1060 6GB GP106 [GeForce GTX 1060 6GB] 4372	Nvidia	GP106	790,196	148,906	5.31	4 ^hrs 31 ^mins
37	P104-100 GP104 [P104-100]	Nvidia	GP104	769,162	149,925	5.13	4 ^hrs 41 ^mins
38	GeForce GTX 1070 GP104 [GeForce GTX 1070]	Nvidia	GP104	758,879	149,029	5.09	4 ^hrs 43 ^mins
39	GeForce GTX 1060 3GB GP106 [GeForce GTX 1060 3GB] 3935	Nvidia	GP106	654,171	141,182	4.63	5 ^hrs 11 ^mins

40	GeForce GTX 1650 SUPER TU116 [GeForce GTX 1650 SUPER]	Nvidia	TU116	641,565	140,728	4.56	5 ^hrs 16 ^mins
41	Radeon RX 5600 OEM/5600 XT/5700/5700 XT Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]	AMD	Navi 10	633,893	127,271	4.98	4 ^hrs 49 ^mins
42	GeForce GTX 1650 Ti Mobile TU116M [GeForce GTX 1650 Ti Mobile]	Nvidia	TU116M	612,421	137,725	4.45	5 ^hrs 24 ^mins
43	GeForce GTX 970 GM204 [GeForce GTX 970] 3494	Nvidia	GM204	601,364	138,321	4.35	5 ^hrs 31 ^mins
44	P106-100 GP106 [P106-100]	Nvidia	GP106	576,662	135,876	4.24	5 ^hrs 39 ^mins
45	GeForce GTX 1650 TU116 [GeForce GTX 1650] 2984	Nvidia	TU116	571,896	135,882	4.21	5 ^hrs 42 ^mins
46	Radeon R9 Fury X Fiji XT [Radeon R9 Fury X]	AMD	Fiji XT	569,818	135,532	4.20	5 ^hrs 43 ^mins
47	GeForce GTX 1650 Mobile / Max-Q TU117M [GeForce GTX 1650 Mobile / Max-Q]	Nvidia	TU117M	554,804	134,834	4.11	5 ^hrs 50 ^mins
48	Radeon R9 200/300X Series Hawaii [Radeon R9 200/300X Series]	AMD	Hawaii	462,830	126,273	3.67	6 ^hrs 33 ^mins
49	Radeon RX 5500/5500M / Pro 5500M Navi 14 [Radeon RX 5500/5500M / Pro 5500M]	AMD	Navi 14	460,946	124,819	3.69	6 ^hrs 30 ^mins
50	Radeon RX 470/480/570/580/590 Ellesmere XT [Radeon RX 470/480/570/580/590]	AMD	Ellesmere XT	435,666	120,883	3.60	6 ^hrs 40 ^mins
51	Quadro T1000 Mobile TU117GLM [Quadro T1000 Mobile]	Nvidia	TU117GLM	402,305	121,347	3.32	7 ^hrs 14 ^mins
52	P106-090 GP106 [P106-090]	Nvidia	GP106	356,480	116,075	3.07	7 ^hrs 49 ^mins
53	Radeon R9 200/300 Series Hawaii [Radeon R9 200/300 Series]	AMD	Hawaii	290,896	101,658	2.86	8 ^hrs 23 ^mins
54	GeForce GTX 1050 Mobile GP107M [GeForce GTX 1050 Mobile]	Nvidia	GP107M	230,842	100,823	2.29	10 ^hrs 29 ^mins
55	Quadro P1000 GP107GL [Quadro P1000]	Nvidia	GP107GL	198,081	95,523	2.07	11 ^hrs 34 ^mins
56	Radeon HD 7790 Bonaire XT [Radeon HD 7790]	AMD	Bonaire XT	109,290	74,353	1.47	16 ^hrs 20 ^mins
57	Ryzen vega 8 mobile Raven [Ryzen vega 8 mobile]	AMD	Raven	43,656	54,400	0.80	29 ^hrs 54 ^mins
58	Radeon RX Vega M XL [Radeon RX Vega M XL]	AMD	Vega	32,319	54,400	0.59	40 ^hrs 24 ^mins
59	Radeon RX Vega gfx902 raven [Radeon RX Vega gfx902]	AMD	raven	14,069	54,400	0.26	92 ^hrs 48 ^mins

Research: COVID-19 Folding Project #13428

Project Summary AI Beta

Project team

Work unit

Official Project Description

Hardware Performance for Project 13428

GPU PPD Averages

Research: COVID-19 Folding Project #13428

Project Summary AI Beta

Project team

Work unit

Related projects

GPU PPD Averages