Folding project #13431, COVID-19 research

Research section Research projects and references

Project #13431 overview

Project Summary AI Beta

This project uses computer simulations to study how potential COVID-19 drugs work against the virus's main protease enzyme. By understanding which drugs are most effective, scientists can prioritize which ones to test in labs and potentially develop new treatments quickly.

Automated summary; simplified and may not be fully accurate.

Project team

Manager(s): Prof. 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=VnyaAmM1nhE These projects are to assist rapid sprints of relative alchemical free energy calculations for prioritizing compound designs from chemists from the COVID Moonshot for synthesis. This series of projects simulates the SARS-CoV-2 main viral protease. These projects collectively cover the entire set of X-ray structures collected by the COVID Moonshot, and more RUNs will be added as new structures are collected. 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.

alchemical

Relating to the philosophical concept of transmutation.

Technical: BiotechnologyDrug Discovery / Computational Chemistry

Alchemical refers to the ancient practice of attempting to transform one substance into another, often with the goal of creating gold. In modern science, it has come to mean using computational methods to simulate chemical reactions and transformations.

COVID Moonshot

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

Program: BiotechnologyDrug Discovery / Pandemic Response

The COVID Moonshot is a large-scale effort involving scientists and researchers from around the world who are working together to find new drugs and therapies to combat the COVID-19 pandemic. The goal is to accelerate the development process and make treatments available as quickly as possible.

SARS-CoV-2

The virus that causes COVID-19.

Virus: BiotechnologyInfectious Diseases / Virology

SARS-CoV-2 is a type of coronavirus that emerged in late 2019 and caused the global pandemic known as COVID-19. It primarily affects the respiratory system and can lead to severe illness, particularly in vulnerable individuals.

Mpro

Main protease

Acronym: BiotechnologyDrug Discovery / Virology

Mpro is a key enzyme produced by the SARS-CoV-2 virus. It plays a crucial role in viral replication by cleaving viral proteins into functional units. Inhibiting Mpro activity has emerged as a promising therapeutic strategy for treating COVID-19.

X-ray structures

Three-dimensional representations of molecules obtained using X-ray crystallography.

Data: BiotechnologyDrug Discovery / Structural Biology

X-ray structures are detailed 3D models of molecules created by bombarding crystallized samples with X-rays. These structures provide valuable insights into the shape and arrangement of atoms within a molecule, which is essential for understanding its function and designing drugs that target it.

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	5,167,162	346,168	14.93	1 ^hrs 36 ^mins
2	GeForce RTX 3080 10GB / 20GB GA102 [GeForce RTX 3080 10GB / 20GB]	Nvidia	GA102	3,948,640	307,805	12.83	1 ^hrs 52 ^mins
3	GeForce RTX 2080 Ti Rev. A TU102 [GeForce RTX 2080 Ti Rev. A] M 13448	Nvidia	TU102	3,866,092	316,516	12.21	1 ^hrs 58 ^mins
4	GeForce RTX 2080 Ti TU102 [GeForce RTX 2080 Ti] M 13448	Nvidia	TU102	3,082,884	297,386	10.37	2 ^hrs 19 ^mins
5	GeForce RTX 2080 Rev. A TU104 [GeForce RTX 2080 Rev. A] 10068	Nvidia	TU104	2,948,470	290,525	10.15	2 ^hrs 22 ^mins
6	Radeon RX 6800/6800 XT / 6900 XT Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]	AMD	Navi 21	2,947,528	289,819	10.17	2 ^hrs 22 ^mins
7	GeForce RTX 3070 GA104 [GeForce RTX 3070]	Nvidia	GA104	2,906,466	285,340	10.19	2 ^hrs 21 ^mins
8	GeForce RTX 2080 SUPER Mobile / Max-Q TU104M [GeForce RTX 2080 SUPER Mobile / Max-Q]	Nvidia	TU104M	2,744,614	282,720	9.71	2 ^hrs 28 ^mins
9	GeForce RTX 3060 Ti GA104 [GeForce RTX 3060 Ti]	Nvidia	GA104	2,517,300	274,369	9.17	2 ^hrs 37 ^mins
10	GeForce RTX 2080 Super TU104 [GeForce RTX 2080 SUPER]	Nvidia	TU104	2,478,042	273,000	9.08	2 ^hrs 39 ^mins
11	GeForce RTX 2070 SUPER TU104 [GeForce RTX 2070 SUPER] 8218	Nvidia	TU104	2,211,510	261,806	8.45	2 ^hrs 50 ^mins
12	Quadro RTX 6000/8000 TU102GL [Quadro RTX 6000/8000]	Nvidia	TU102GL	2,154,487	261,830	8.23	2 ^hrs 55 ^mins
13	GeForce RTX 2070 Rev. A TU106 [GeForce RTX 2070 Rev. A] M 7465	Nvidia	TU106	2,120,510	258,109	8.22	2 ^hrs 55 ^mins
14	GeForce GTX 1080 Ti GP102 [GeForce GTX 1080 Ti] 11380	Nvidia	GP102	2,084,962	257,493	8.10	2 ^hrs 58 ^mins
15	TITAN Xp GP102 [TITAN Xp] 12150	Nvidia	GP102	2,012,641	217,302	9.26	2 ^hrs 35 ^mins
16	GeForce RTX 2080 TU104 [GeForce RTX 2080]	Nvidia	TU104	1,834,427	252,951	7.25	3 ^hrs 19 ^mins
17	GeForce RTX 2070 TU106 [GeForce RTX 2070] M 6497	Nvidia	TU106	1,811,518	243,888	7.43	3 ^hrs 14 ^mins
18	GeForce RTX 2060 Super TU106 [GeForce RTX 2060 SUPER]	Nvidia	TU106	1,765,085	242,248	7.29	3 ^hrs 18 ^mins
19	Radeon VII Vega 20 [Radeon VII] 13,284	AMD	Vega 20	1,580,825	234,244	6.75	3 ^hrs 33 ^mins

20	GeForce RTX 2060 TU104 [GeForce RTX 2060]	Nvidia	TU104	1,504,224	230,072	6.54	3 ^hrs 40 ^mins
21	GeForce RTX 2060 TU106 [Geforce RTX 2060]	Nvidia	TU106	1,419,744	228,237	6.22	3 ^hrs 51 ^mins
22	GeForce GTX 1070 Ti GP104 [GeForce GTX 1070 Ti] 8186	Nvidia	GP104	1,364,687	225,077	6.06	3 ^hrs 57 ^mins
23	Quadro RTX 4000 TU104GL [Quadro RTX 4000]	Nvidia	TU104GL	1,319,768	221,056	5.97	4 ^hrs 1 ^mins
24	Radeon RX 5600/5600 XT - 5700/5700 XT Navi 10 [Radeon RX 5600 OEM/5600 XT / 5700/5700 XT]	AMD	Navi 10	1,274,451	228,861	5.57	4 ^hrs 19 ^mins
25	GeForce GTX 1080 GP104 [GeForce GTX 1080] 8873	Nvidia	GP104	1,274,221	219,012	5.82	4 ^hrs 8 ^mins
26	GeForce GTX 1660 Ti TU116 [GeForce GTX 1660 Ti]	Nvidia	TU116	1,202,480	214,893	5.60	4 ^hrs 17 ^mins
27	GeForce GTX 1070 GP104 [GeForce GTX 1070] 6463	Nvidia	GP104	1,191,055	212,895	5.59	4 ^hrs 17 ^mins
28	GeForce GTX 980 Ti GM200 [GeForce GTX 980 Ti] 5632	Nvidia	GM200	1,146,816	211,888	5.41	4 ^hrs 26 ^mins
29	GeForce GTX Titan X GM200 [GeForce GTX Titan X] 6144	Nvidia	GM200	1,021,362	202,552	5.04	4 ^hrs 46 ^mins
30	GeForce GTX 1660 SUPER TU116 [GeForce GTX 1660 SUPER]	Nvidia	TU116	979,839	199,757	4.91	4 ^hrs 54 ^mins
31	GeForce GTX 1660 TU116 [GeForce GTX 1660]	Nvidia	TU116	909,679	195,504	4.65	5 ^hrs 9 ^mins
32	Radeon RX 5600 OEM/5600 XT/5700/5700 XT Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]	AMD	Navi 10	886,569	193,485	4.58	5 ^hrs 14 ^mins
33	Radeon RX Vega 56/64 Vega 10 XL/XT [Radeon RX Vega 56/64]	AMD	Vega 10 XL/XT	853,627	188,650	4.52	5 ^hrs 18 ^mins
34	GeForce GTX 1650 Ti Mobile TU116M [GeForce GTX 1650 Ti Mobile]	Nvidia	TU116M	676,254	177,294	3.81	6 ^hrs 18 ^mins
35	GeForce GTX 1060 3GB GP106 [GeForce GTX 1060 3GB] 3935	Nvidia	GP106	633,125	173,422	3.65	6 ^hrs 34 ^mins
36	GeForce GTX 1060 6GB GP106 [GeForce GTX 1060 6GB] 4372	Nvidia	GP106	629,631	172,663	3.65	6 ^hrs 35 ^mins
37	GeForce GTX 1650 Mobile / Max-Q TU117M [GeForce GTX 1650 Mobile / Max-Q]	Nvidia	TU117M	493,728	159,768	3.09	7 ^hrs 46 ^mins
38	GeForce GTX 1650 TU116 [GeForce GTX 1650] 2984	Nvidia	TU116	453,453	154,757	2.93	8 ^hrs 11 ^mins
39	Radeon RX 470/480/570/580/590 Ellesmere XT [Radeon RX 470/480/570/580/590]	AMD	Ellesmere XT	429,646	151,251	2.84	8 ^hrs 27 ^mins

40	Radeon R9 200/300 Series Hawaii [Radeon R9 200/300 Series]	AMD	Hawaii	419,745	145,684	2.88	8 ^hrs 20 ^mins
41	P104-100 GP104 [P104-100]	Nvidia	GP104	398,740	148,889	2.68	8 ^hrs 58 ^mins
42	Radeon R9 200/300X Series Hawaii [Radeon R9 200/300X Series]	AMD	Hawaii	350,552	142,688	2.46	9 ^hrs 46 ^mins
43	Radeon R9 Fury X Fiji XT [Radeon R9 Fury X]	AMD	Fiji XT	319,999	133,273	2.40	9 ^hrs 60 ^mins
44	P106-100 GP106 [P106-100]	Nvidia	GP106	311,542	137,218	2.27	10 ^hrs 34 ^mins
45	GeForce GTX 1050 LP GP107 [GeForce GTX 1050 LP] 1862	Nvidia	GP107	294,748	134,324	2.19	10 ^hrs 56 ^mins
46	P106-090 GP106 [P106-090]	Nvidia	GP106	262,047	128,963	2.03	11 ^hrs 49 ^mins
47	Radeon R9 280/HD 7900/8950 Tahiti PRO [Radeon R9 280/HD 7900/8950]	AMD	Tahiti PRO	231,961	124,196	1.87	12 ^hrs 51 ^mins
48	Quadro P1000 GP107GL [Quadro P1000]	Nvidia	GP107GL	217,768	121,808	1.79	13 ^hrs 25 ^mins
49	GeForce GTX 1050 Ti GP107 [GeForce GTX 1050 Ti] 2138	Nvidia	GP107	208,366	125,336	1.66	14 ^hrs 26 ^mins
50	Radeon HD 7800 Pitcairn [Radeon HD 7800]	AMD	Pitcairn	123,197	105,304	1.17	20 ^hrs 31 ^mins
51	Radeon RX Vega gfx902 raven [Radeon RX Vega gfx902]	AMD	raven	76,166	86,074	0.88	27 ^hrs 7 ^mins

Research: COVID-19 Folding Project #13431

Project Summary AI Beta

Project team

Work unit

Official Project Description

Hardware Performance for Project 13431

GPU PPD Averages

Research: COVID-19 Folding Project #13431

Project Summary AI Beta

Project team

Work unit

Related projects

GPU PPD Averages