Folding project #13442, COVID-19 research

Research section Research projects and references

Project #13442 overview

Project Summary AI Beta

The project relates to finding new drugs for COVID-19 using computer simulations. Scientists use these simulations to rank potential drug candidates, then test the top-ranked ones in a lab. You can see their progress online and even help fund their 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: 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 design

The process of creating and optimizing chemical structures for pharmaceutical use.

Technical: BiotechnologyDrug Discovery / Pharmaceutical Research

Compound design is a crucial step in drug development where scientists use their knowledge of disease mechanisms and biological targets to create new molecules that can interact with specific proteins or pathways in the body. This involves designing compounds with desired properties like potency, selectivity, and stability.

COVID Moonshot

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

Program: BiotechnologyHealthcare / Pandemic Response

The COVID Moonshot is a collaborative effort involving researchers, scientists, and organizations worldwide. Its aim is to accelerate the discovery and development of new therapies for COVID-19, including antiviral drugs, vaccines, and diagnostic tools. The initiative focuses on open science principles, sharing data and resources openly to foster rapid progress.

SARS-CoV-2

Severe Acute Respiratory Syndrome Coronavirus 2

Pathogen: HealthcareInfectious Disease / Virology

SARS-CoV-2 is the virus responsible for causing COVID-19. It's a type of coronavirus that primarily affects the respiratory system, leading to a range of symptoms from mild to severe.

viral protease

An enzyme that cleaves proteins in viruses.

Biomolecule: HealthcareInfectious Disease / Virology

Viral proteases are essential enzymes produced by viruses to replicate and spread. They play a critical role in processing viral proteins into functional units necessary for assembly and release of new virus particles.

Mpro

Main viral protease

Acronym: HealthcareInfectious Disease / Virology

Mpro stands for Main Viral Protease and refers to a specific type of protease found in the SARS-CoV-2 virus. It is a crucial target for antiviral drugs as inhibiting its activity can prevent viral replication.

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	5,706,922	288,302	19.79	1 ^hrs 13 ^mins
2	GeForce RTX 3080 10GB / 20GB GA102 [GeForce RTX 3080 10GB / 20GB]	Nvidia	GA102	5,017,461	275,429	18.22	1 ^hrs 19 ^mins
3	GeForce RTX 2080 Ti Rev. A TU102 [GeForce RTX 2080 Ti Rev. A] M 13448	Nvidia	TU102	4,457,824	268,388	16.61	1 ^hrs 27 ^mins
4	GeForce RTX 2080 Ti TU102 [GeForce RTX 2080 Ti] M 13448	Nvidia	TU102	3,641,425	250,831	14.52	1 ^hrs 39 ^mins
5	GeForce RTX 3070 GA104 [GeForce RTX 3070]	Nvidia	GA104	3,108,086	237,594	13.08	1 ^hrs 50 ^mins
6	GeForce RTX 2080 Rev. A TU104 [GeForce RTX 2080 Rev. A] 10068	Nvidia	TU104	3,104,826	238,429	13.02	1 ^hrs 51 ^mins
7	Radeon RX 6800/6800 XT / 6900 XT Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]	AMD	Navi 21	2,956,188	235,306	12.56	1 ^hrs 55 ^mins
8	GeForce RTX 2080 Super TU104 [GeForce RTX 2080 SUPER]	Nvidia	TU104	2,700,897	226,403	11.93	2 ^hrs 1 ^mins
9	GeForce RTX 3060 Ti GA104 [GeForce RTX 3060 Ti]	Nvidia	GA104	2,593,064	223,269	11.61	2 ^hrs 4 ^mins
10	GeForce RTX 2070 SUPER TU104 [GeForce RTX 2070 SUPER] 8218	Nvidia	TU104	2,552,967	222,641	11.47	2 ^hrs 6 ^mins
11	GeForce GTX 1080 Ti GP102 [GeForce GTX 1080 Ti] 11380	Nvidia	GP102	2,492,695	221,189	11.27	2 ^hrs 8 ^mins
12	GeForce RTX 2070 Rev. A TU106 [GeForce RTX 2070 Rev. A] M 7465	Nvidia	TU106	2,399,427	218,614	10.98	2 ^hrs 11 ^mins
13	Quadro RTX 6000/8000 TU102GL [Quadro RTX 6000/8000]	Nvidia	TU102GL	2,346,848	217,260	10.80	2 ^hrs 13 ^mins
14	GeForce RTX 2080 TU104 [GeForce RTX 2080]	Nvidia	TU104	2,187,278	211,353	10.35	2 ^hrs 19 ^mins
15	GeForce RTX 2070 TU106 [GeForce RTX 2070] M 6497	Nvidia	TU106	1,953,876	198,052	9.87	2 ^hrs 26 ^mins
16	GeForce RTX 2060 Super TU106 [GeForce RTX 2060 SUPER]	Nvidia	TU106	1,949,511	201,547	9.67	2 ^hrs 29 ^mins
17	Radeon VII Vega 20 [Radeon VII] 13,284	AMD	Vega 20	1,867,494	200,359	9.32	2 ^hrs 34 ^mins
18	GeForce RTX 2060 TU104 [GeForce RTX 2060]	Nvidia	TU104	1,677,625	194,341	8.63	2 ^hrs 47 ^mins
19	GeForce RTX 2060 TU106 [Geforce RTX 2060]	Nvidia	TU106	1,638,530	192,062	8.53	2 ^hrs 49 ^mins

20	Quadro RTX 4000 TU104GL [Quadro RTX 4000]	Nvidia	TU104GL	1,616,772	192,288	8.41	2 ^hrs 51 ^mins
21	GeForce GTX 1080 GP104 [GeForce GTX 1080] 8873	Nvidia	GP104	1,441,353	184,229	7.82	3 ^hrs 4 ^mins
22	GeForce GTX 1070 Ti GP104 [GeForce GTX 1070 Ti] 8186	Nvidia	GP104	1,398,093	182,663	7.65	3 ^hrs 8 ^mins
23	GeForce GTX 1070 GP104 [GeForce GTX 1070] 6463	Nvidia	GP104	1,344,067	179,036	7.51	3 ^hrs 12 ^mins
24	GeForce RTX 2060 Mobile TU106M [GeForce RTX 2060 Mobile]	Nvidia	TU106M	1,289,547	177,611	7.26	3 ^hrs 18 ^mins
25	GeForce GTX 1660 Ti TU116 [GeForce GTX 1660 Ti]	Nvidia	TU116	1,284,493	177,475	7.24	3 ^hrs 19 ^mins
26	GeForce GTX 1660 SUPER TU116 [GeForce GTX 1660 SUPER]	Nvidia	TU116	1,144,794	171,177	6.69	3 ^hrs 35 ^mins
27	GeForce GTX 980 Ti GM200 [GeForce GTX 980 Ti] 5632	Nvidia	GM200	1,075,553	166,561	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	999,339	163,136	6.13	3 ^hrs 55 ^mins
29	GeForce GTX 1660 TU116 [GeForce GTX 1660]	Nvidia	TU116	918,328	155,269	5.91	4 ^hrs 3 ^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	876,411	154,834	5.66	4 ^hrs 14 ^mins
31	P104-100 GP104 [P104-100]	Nvidia	GP104	761,381	149,601	5.09	4 ^hrs 43 ^mins
32	GeForce GTX 1070 GP104 [GeForce GTX 1070]	Nvidia	GP104	744,358	148,132	5.02	4 ^hrs 47 ^mins
33	GeForce GTX 1650 Ti Mobile TU116M [GeForce GTX 1650 Ti Mobile]	Nvidia	TU116M	705,229	145,630	4.84	4 ^hrs 57 ^mins
34	GeForce GTX 1060 6GB GP106 [GeForce GTX 1060 6GB] 4372	Nvidia	GP106	659,893	140,838	4.69	5 ^hrs 7 ^mins
35	GeForce GTX 1650 SUPER TU116 [GeForce GTX 1650 SUPER]	Nvidia	TU116	629,995	132,010	4.77	5 ^hrs 2 ^mins
36	GeForce GTX 1060 3GB GP106 [GeForce GTX 1060 3GB] 3935	Nvidia	GP106	602,771	137,401	4.39	5 ^hrs 28 ^mins
37	Radeon R9 Fury X Fiji XT [Radeon R9 Fury X]	AMD	Fiji XT	585,719	134,082	4.37	5 ^hrs 30 ^mins
38	GeForce GTX 1650 TU116 [GeForce GTX 1650] 2984	Nvidia	TU116	547,403	133,856	4.09	5 ^hrs 52 ^mins
39	GeForce GTX 1650 Mobile / Max-Q TU117M [GeForce GTX 1650 Mobile / Max-Q]	Nvidia	TU117M	541,312	133,989	4.04	5 ^hrs 56 ^mins

40	P106-100 GP106 [P106-100]	Nvidia	GP106	535,720	132,978	4.03	5 ^hrs 57 ^mins
41	Radeon RX 470/480/570/580/590 Ellesmere XT [Radeon RX 470/480/570/580/590]	AMD	Ellesmere XT	486,927	126,726	3.84	6 ^hrs 15 ^mins
42	Radeon R9 200/300X Series Hawaii [Radeon R9 200/300X Series]	AMD	Hawaii	446,742	124,934	3.58	6 ^hrs 43 ^mins
43	Radeon R9 200/300 Series Hawaii [Radeon R9 200/300 Series]	AMD	Hawaii	399,669	106,529	3.75	6 ^hrs 24 ^mins
44	P106-090 GP106 [P106-090]	Nvidia	GP106	340,268	114,514	2.97	8 ^hrs 5 ^mins
45	GeForce GTX 1050 LP GP107 [GeForce GTX 1050 LP] 1862	Nvidia	GP107	275,591	106,484	2.59	9 ^hrs 16 ^mins
46	Quadro P1000 GP107GL [Quadro P1000]	Nvidia	GP107GL	214,251	98,039	2.19	10 ^hrs 59 ^mins
47	Radeon R9 200/300 Series Tonga [Radeon R9 200/300 Series]	AMD	Tonga	191,398	94,347	2.03	11 ^hrs 50 ^mins
48	Radeon RX Vega gfx902 raven [Radeon RX Vega gfx902]	AMD	raven	71,106	67,721	1.05	22 ^hrs 51 ^mins
49	Radeon R7/R6 360 Series Bonaire [Radeon R7/R6 360 Series]	AMD	Bonaire	59,158	56,227	1.05	22 ^hrs 49 ^mins
50	Ryzen vega 8 mobile Raven [Ryzen vega 8 mobile]	AMD	Raven	45,141	54,400	0.83	28 ^hrs 55 ^mins

Research: COVID-19 Folding Project #13442

Project Summary AI Beta

Project team

Work unit

Official Project Description

Hardware Performance for Project 13442

GPU PPD Averages

Research: COVID-19 Folding Project #13442

Project Summary AI Beta

Project team

Work unit

Related projects

GPU PPD Averages