Folding project #13432, COVID-19 research

Research section Research projects and references

Project #13432 overview

Project Summary AI Beta

The project simulates the main virus protein from COVID-19 to help researchers quickly find promising drug candidates. This speeds up the process of developing new treatments by prioritizing which compounds are most likely to be effective against the virus.

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.

COVID Moonshot

A global initiative for rapid development of COVID-19 treatments.

Programmatic: BiotechnologyDrug Discovery / Pandemic Response

The COVID Moonshot is a collaborative effort to accelerate the discovery and development of new therapies for COVID-19. It involves researchers, scientists, and organizations from around the world working together to identify promising drug candidates and bring them to market quickly.

SARS-CoV-2

Severe Acute Respiratory Syndrome Coronavirus 2, the virus that causes COVID-19.

Scientific: Biotechnology, MedicineVirology / Infectious Diseases

SARS-CoV-2 is a highly contagious virus responsible for causing the disease known as COVID-19. It primarily affects the respiratory system and can lead to severe illness, particularly in vulnerable populations.

Viral Protease

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

Scientific: Biotechnology, PharmacologyVirology / Drug Targets

Viral proteases are enzymes essential for the life cycle of viruses. They cleave viral proteins, allowing the virus to assemble new particles and spread infection. Inhibiting these enzymes is a common strategy for antiviral drug development.

X-ray Structures

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

Scientific: Biotechnology, AcademiaStructural Biology / Biochemistry

X-ray structures are detailed visualizations of the arrangement of atoms within molecules. They provide crucial insights into protein function, drug binding, and disease mechanisms. These structures are often obtained through X-ray crystallography, a technique that uses X-rays to diffract off crystallized molecules.

RCSB

Research Collaboratory for Structural Bioinformatics

Acronym: Academia, BiotechnologyBioinformatics / Protein Structure Database

The RCSB (Research Collaboratory for Structural Bioinformatics) is a global resource that provides access to a vast collection of 3D protein structures and related information. It plays a vital role in advancing scientific research and drug discovery.

Enamine

A company that provides a wide range of chemicals and building blocks for pharmaceutical research.

Company: BiotechnologyChemical Supply / Drug Discovery

Enamine is a leading supplier of chemical compounds used in drug discovery and development. They offer a vast library of diverse molecules, along with custom synthesis services, to support researchers in their efforts to find new treatments.

GoFundMe

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

Platform: Online FundraisingCrowdfunding / Non-Profit Funding

GoFundMe is a popular platform for crowdfunding, enabling people to solicit donations for personal projects, charitable initiatives, or emergencies. It has become a widely used tool for raising money online.

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	5,135,252	344,769	14.89	1 ^hrs 37 ^mins
2	GeForce RTX 3080 10GB / 20GB GA102 [GeForce RTX 3080 10GB / 20GB]	Nvidia	GA102	3,974,986	312,488	12.72	1 ^hrs 53 ^mins
3	GeForce RTX 2080 Ti Rev. A TU102 [GeForce RTX 2080 Ti Rev. A] M 13448	Nvidia	TU102	3,819,601	314,180	12.16	1 ^hrs 58 ^mins
4	GeForce RTX 2080 Ti TU102 [GeForce RTX 2080 Ti] M 13448	Nvidia	TU102	3,158,407	301,240	10.48	2 ^hrs 17 ^mins
5	GeForce RTX 3070 GA104 [GeForce RTX 3070]	Nvidia	GA104	2,960,986	287,924	10.28	2 ^hrs 20 ^mins
6	Radeon RX 6800/6800 XT / 6900 XT Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]	AMD	Navi 21	2,923,565	288,152	10.15	2 ^hrs 22 ^mins
7	TITAN RTX TU102 [TITAN RTX] 16310	Nvidia	TU102	2,782,857	283,525	9.82	2 ^hrs 27 ^mins
8	GeForce RTX 2080 Rev. A TU104 [GeForce RTX 2080 Rev. A] 10068	Nvidia	TU104	2,689,135	275,858	9.75	2 ^hrs 28 ^mins
9	GeForce RTX 2080 SUPER Mobile / Max-Q TU104M [GeForce RTX 2080 SUPER Mobile / Max-Q]	Nvidia	TU104M	2,649,827	279,386	9.48	2 ^hrs 32 ^mins
10	GeForce RTX 2080 Super TU104 [GeForce RTX 2080 SUPER]	Nvidia	TU104	2,450,402	272,602	8.99	2 ^hrs 40 ^mins
11	GeForce RTX 3060 Ti GA104 [GeForce RTX 3060 Ti]	Nvidia	GA104	2,414,282	270,436	8.93	2 ^hrs 41 ^mins
12	GeForce GTX 1080 Ti GP102 [GeForce GTX 1080 Ti] 11380	Nvidia	GP102	2,225,741	264,264	8.42	2 ^hrs 51 ^mins
13	GeForce RTX 2070 SUPER TU104 [GeForce RTX 2070 SUPER] 8218	Nvidia	TU104	2,183,225	260,927	8.37	2 ^hrs 52 ^mins
14	GeForce RTX 2070 Rev. A TU106 [GeForce RTX 2070 Rev. A] M 7465	Nvidia	TU106	2,068,818	254,074	8.14	2 ^hrs 57 ^mins
15	GeForce RTX 2080 TU104 [GeForce RTX 2080]	Nvidia	TU104	2,025,199	253,829	7.98	3 ^hrs 0 ^mins
16	GeForce RTX 2070 TU106 [GeForce RTX 2070] M 6497	Nvidia	TU106	1,948,577	251,775	7.74	3 ^hrs 6 ^mins
17	GeForce RTX 2060 Super TU106 [GeForce RTX 2060 SUPER]	Nvidia	TU106	1,815,807	243,976	7.44	3 ^hrs 13 ^mins
18	TITAN Xp GP102 [TITAN Xp] 12150	Nvidia	GP102	1,713,752	184,466	9.29	2 ^hrs 35 ^mins
19	Radeon VII Vega 20 [Radeon VII] 13,284	AMD	Vega 20	1,592,046	234,755	6.78	3 ^hrs 32 ^mins

20	GeForce RTX 2060 TU104 [GeForce RTX 2060]	Nvidia	TU104	1,553,832	235,096	6.61	3 ^hrs 38 ^mins
21	GeForce RTX 2060 TU106 [Geforce RTX 2060]	Nvidia	TU106	1,487,317	234,080	6.35	3 ^hrs 47 ^mins
22	Quadro RTX 4000 TU104GL [Quadro RTX 4000]	Nvidia	TU104GL	1,357,892	223,514	6.08	3 ^hrs 57 ^mins
23	GeForce GTX 1080 GP104 [GeForce GTX 1080] 8873	Nvidia	GP104	1,273,419	219,779	5.79	4 ^hrs 9 ^mins
24	GeForce GTX 1070 Ti GP104 [GeForce GTX 1070 Ti] 8186	Nvidia	GP104	1,256,735	220,250	5.71	4 ^hrs 12 ^mins
25	Radeon RX 5600/5600 XT - 5700/5700 XT Navi 10 [Radeon RX 5600 OEM/5600 XT / 5700/5700 XT]	AMD	Navi 10	1,253,191	226,953	5.52	4 ^hrs 21 ^mins
26	GeForce GTX Titan X GM200 [GeForce GTX Titan X] 6144	Nvidia	GM200	1,204,249	221,801	5.43	4 ^hrs 25 ^mins
27	GeForce GTX 1070 GP104 [GeForce GTX 1070] 6463	Nvidia	GP104	1,193,727	212,070	5.63	4 ^hrs 16 ^mins
28	GeForce GTX 1660 Ti TU116 [GeForce GTX 1660 Ti]	Nvidia	TU116	1,119,648	209,346	5.35	4 ^hrs 29 ^mins
29	GeForce GTX 980 Ti GM200 [GeForce GTX 980 Ti] 5632	Nvidia	GM200	1,028,277	199,123	5.16	4 ^hrs 39 ^mins
30	GeForce GTX 1660 TU116 [GeForce GTX 1660]	Nvidia	TU116	915,138	196,139	4.67	5 ^hrs 9 ^mins
31	Radeon RX 5600 OEM/5600 XT/5700/5700 XT Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]	AMD	Navi 10	888,460	192,145	4.62	5 ^hrs 11 ^mins
32	GeForce GTX 1660 SUPER TU116 [GeForce GTX 1660 SUPER]	Nvidia	TU116	884,609	189,212	4.68	5 ^hrs 8 ^mins
33	Radeon RX Vega 56/64 Vega 10 XL/XT [Radeon RX Vega 56/64]	AMD	Vega 10 XL/XT	776,732	180,967	4.29	5 ^hrs 35 ^mins
34	GeForce GTX 1650 Ti Mobile TU116M [GeForce GTX 1650 Ti Mobile]	Nvidia	TU116M	676,475	177,264	3.82	6 ^hrs 17 ^mins
35	GeForce GTX 1060 6GB GP106 [GeForce GTX 1060 6GB] 4372	Nvidia	GP106	631,533	173,189	3.65	6 ^hrs 35 ^mins
36	GeForce GTX 1650 TU116 [GeForce GTX 1650] 2984	Nvidia	TU116	496,849	159,856	3.11	7 ^hrs 43 ^mins
37	Radeon R9 Fury X Fiji XT [Radeon R9 Fury X]	AMD	Fiji XT	492,178	157,793	3.12	7 ^hrs 42 ^mins
38	GeForce GTX 1060 3GB GP106 [GeForce GTX 1060 3GB] 3935	Nvidia	GP106	467,886	157,865	2.96	8 ^hrs 6 ^mins
39	GeForce GTX 1650 SUPER TU116 [GeForce GTX 1650 SUPER]	Nvidia	TU116	460,493	155,722	2.96	8 ^hrs 7 ^mins

40	Radeon RX 470/480/570/580/590 Ellesmere XT [Radeon RX 470/480/570/580/590]	AMD	Ellesmere XT	449,021	154,792	2.90	8 ^hrs 16 ^mins
41	P104-100 GP104 [P104-100]	Nvidia	GP104	412,295	150,453	2.74	8 ^hrs 45 ^mins
42	Radeon R9 200/300X Series Hawaii [Radeon R9 200/300X Series]	AMD	Hawaii	390,991	147,449	2.65	9 ^hrs 3 ^mins
43	Radeon R9 200/300 Series Hawaii [Radeon R9 200/300 Series]	AMD	Hawaii	365,969	139,753	2.62	9 ^hrs 10 ^mins
44	GeForce GTX 1050 LP GP107 [GeForce GTX 1050 LP] 1862	Nvidia	GP107	319,633	138,284	2.31	10 ^hrs 23 ^mins
45	P106-100 GP106 [P106-100]	Nvidia	GP106	307,209	136,658	2.25	10 ^hrs 41 ^mins
46	GeForce GTX 1650 Mobile / Max-Q TU117M [GeForce GTX 1650 Mobile / Max-Q]	Nvidia	TU117M	283,864	133,088	2.13	11 ^hrs 15 ^mins
47	GeForce GTX 1050 Ti GP107 [GeForce GTX 1050 Ti] 2138	Nvidia	GP107	283,147	146,254	1.94	12 ^hrs 24 ^mins
48	Radeon R9 280/HD 7900/8950 Tahiti PRO [Radeon R9 280/HD 7900/8950]	AMD	Tahiti PRO	241,606	126,045	1.92	12 ^hrs 31 ^mins
49	P106-090 GP106 [P106-090]	Nvidia	GP106	233,516	124,357	1.88	12 ^hrs 47 ^mins
50	Quadro P1000 GP107GL [Quadro P1000]	Nvidia	GP107GL	202,218	118,771	1.70	14 ^hrs 6 ^mins
51	Radeon HD 7800 Pitcairn [Radeon HD 7800]	AMD	Pitcairn	149,785	107,526	1.39	17 ^hrs 14 ^mins
52	Radeon R9 200 Series Hawaii [Radeon R9 200 Series]	AMD	Hawaii	128,344	102,130	1.26	19 ^hrs 6 ^mins
53	Radeon RX 5500/5500M / Pro 5500M Navi 14 [Radeon RX 5500/5500M / Pro 5500M]	AMD	Navi 14	116,747	74,454	1.57	15 ^hrs 18 ^mins
54	Radeon HD 7790 Bonaire XT [Radeon HD 7790]	AMD	Bonaire XT	108,617	96,527	1.13	21 ^hrs 20 ^mins
55	Radeon R7/R6 360 Series Bonaire [Radeon R7/R6 360 Series]	AMD	Bonaire	57,504	74,159	0.78	30 ^hrs 57 ^mins
56	Radeon R7 250/HD 7700 R575A [Radeon R7 250/HD 7700]	AMD	R575A	40,087	68,970	0.58	41 ^hrs 18 ^mins
57	Ryzen 4900HS mobile Renoir [Ryzen 4900HS mobile]	AMD	Renoir	27,692	60,900	0.45	52 ^hrs 47 ^mins

Research: COVID-19 Folding Project #13432

Project Summary AI Beta

Project team

Work unit

Official Project Description

Hardware Performance for Project 13432

GPU PPD Averages

Research: COVID-19 Folding Project #13432

Project Summary AI Beta

Project team

Work unit

Related projects

GPU PPD Averages