Folding project #13452, COVID-19 research

Research section Research projects and references

Project #13452 overview

Project Summary AI Beta

Researchers are using computer simulations to find new drugs against COVID-19. The top drug candidates will be made in a lab and tested. This project is called the COVID Moonshot and aims to develop an inexpensive, open-access treatment.

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: Public

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 specific molecular structure.

Technical: BiotechnologyDrug Discovery / Pharmaceutical Research

In drug discovery, a compound refers to a molecule that has potential therapeutic effects. Chemists synthesize and screen thousands of compounds to identify those that interact with disease-causing targets in the body.

SARS-CoV-2

Severe Acute Respiratory Syndrome Coronavirus 2

Scientific: Biotechnology, Public HealthInfectious Disease / Virology

SARS-CoV-2 is the virus that causes COVID-19. It is a type of coronavirus that emerged in late 2019 and rapidly spread worldwide, leading to a global pandemic.

protease

An enzyme that breaks down proteins.

Scientific: Biotechnology, MedicineBiology / Biochemistry

Proteases are essential enzymes that play a crucial role in various biological processes, including digestion, blood clotting, and cell signaling. They cleave specific bonds within protein molecules, breaking them down into smaller peptides or amino acids.

COVID-19

Coronavirus Disease 2019

Scientific: Biotechnology, HealthcarePublic Health / Infectious Disease

COVID-19 is a contagious respiratory illness caused by the SARS-CoV-2 virus. Symptoms can range from mild to severe and may include fever, cough, shortness of breath, fatigue, and loss of taste or smell.

synthesis

The process of creating complex molecules from simpler ones.

Technical: Biotechnology, PharmaceuticalsChemistry / Organic Synthesis

Synthesis in chemistry refers to the process of building up complex molecules by connecting simpler building blocks. Chemists use various reactions and techniques to assemble these molecules, often with specific properties and functions.

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	5,769,826	290,417	19.87	1 ^hrs 12 ^mins
2	GeForce RTX 3080 10GB / 20GB GA102 [GeForce RTX 3080 10GB / 20GB]	Nvidia	GA102	4,486,860	269,561	16.65	1 ^hrs 27 ^mins
3	GeForce RTX 2080 Ti TU102 [GeForce RTX 2080 Ti] M 13448	Nvidia	TU102	3,712,079	253,056	14.67	1 ^hrs 38 ^mins
4	GeForce RTX 2080 Ti Rev. A TU102 [GeForce RTX 2080 Ti Rev. A] M 13448	Nvidia	TU102	3,687,572	252,344	14.61	1 ^hrs 39 ^mins
5	Radeon RX 6900 XT Navi 21 [Radeon RX 6900 XT]	AMD	Navi 21	3,237,042	241,534	13.40	1 ^hrs 47 ^mins
6	GeForce RTX 3070 GA104 [GeForce RTX 3070]	Nvidia	GA104	2,965,378	234,356	12.65	1 ^hrs 54 ^mins
7	GeForce RTX 2080 TU104 [GeForce RTX 2080]	Nvidia	TU104	2,742,292	228,972	11.98	2 ^hrs 0 ^mins
8	GeForce GTX 1080 Ti GP102 [GeForce GTX 1080 Ti] 11380	Nvidia	GP102	2,676,383	227,111	11.78	2 ^hrs 2 ^mins
9	GeForce RTX 2080 Super TU104 [GeForce RTX 2080 SUPER]	Nvidia	TU104	2,630,309	225,985	11.64	2 ^hrs 4 ^mins
10	GeForce RTX 2070 Rev. A TU106 [GeForce RTX 2070 Rev. A] M 7465	Nvidia	TU106	2,542,664	222,985	11.40	2 ^hrs 6 ^mins
11	GeForce RTX 2080 Rev. A TU104 [GeForce RTX 2080 Rev. A] 10068	Nvidia	TU104	2,497,447	221,759	11.26	2 ^hrs 8 ^mins
12	Radeon RX 6800/6800 XT / 6900 XT Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]	AMD	Navi 21	2,419,104	218,919	11.05	2 ^hrs 10 ^mins
13	GeForce RTX 3060 Ti GA104 [GeForce RTX 3060 Ti]	Nvidia	GA104	2,369,192	217,842	10.88	2 ^hrs 12 ^mins
14	GeForce RTX 2060 Super TU106 [GeForce RTX 2060 SUPER]	Nvidia	TU106	2,019,843	204,193	9.89	2 ^hrs 26 ^mins
15	GeForce RTX 2070 SUPER TU104 [GeForce RTX 2070 SUPER] 8218	Nvidia	TU104	2,010,530	179,235	11.22	2 ^hrs 8 ^mins
16	GeForce RTX 2070 TU106 [GeForce RTX 2070] M 6497	Nvidia	TU106	1,932,105	204,370	9.45	2 ^hrs 32 ^mins
17	GeForce RTX 2060 TU104 [GeForce RTX 2060]	Nvidia	TU104	1,917,675	203,397	9.43	2 ^hrs 33 ^mins
18	GeForce RTX 3060 GA106 [GeForce RTX 3060]	Nvidia	GA106	1,661,588	193,928	8.57	2 ^hrs 48 ^mins
19	GeForce RTX 2060 Mobile TU106M [GeForce RTX 2060 Mobile]	Nvidia	TU106M	1,506,213	187,357	8.04	2 ^hrs 59 ^mins

20	GeForce GTX 1080 GP104 [GeForce GTX 1080] 8873	Nvidia	GP104	1,471,077	184,399	7.98	3 ^hrs 1 ^mins
21	GeForce RTX 2060 TU106 [Geforce RTX 2060]	Nvidia	TU106	1,458,660	171,553	8.50	2 ^hrs 49 ^mins
22	GeForce RTX 3060 Mobile / Max-Q GA106M [GeForce RTX 3060 Mobile / Max-Q]	Nvidia	GA106M	1,447,037	184,989	7.82	3 ^hrs 4 ^mins
23	GeForce RTX 3070 Mobile / Max-Q 8GB/16GB GA104M [GeForce RTX 3070 Mobile / Max-Q 8GB/16GB]	Nvidia	GA104M	1,434,538	184,291	7.78	3 ^hrs 5 ^mins
24	GeForce GTX 1070 Ti GP104 [GeForce GTX 1070 Ti] 8186	Nvidia	GP104	1,413,976	183,773	7.69	3 ^hrs 7 ^mins
25	GeForce GTX 1070 GP104 [GeForce GTX 1070] 6463	Nvidia	GP104	1,359,686	181,230	7.50	3 ^hrs 12 ^mins
26	GeForce GTX 1660 SUPER TU116 [GeForce GTX 1660 SUPER]	Nvidia	TU116	1,286,449	176,531	7.29	3 ^hrs 18 ^mins
27	GeForce GTX 980 Ti GM200 [GeForce GTX 980 Ti] 5632	Nvidia	GM200	1,208,941	173,896	6.95	3 ^hrs 27 ^mins
28	GeForce GTX 1660 Ti TU116 [GeForce GTX 1660 Ti]	Nvidia	TU116	1,103,644	166,429	6.63	3 ^hrs 37 ^mins
29	Radeon RX 5600 OEM/5600 XT/5700/5700 XT Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]	AMD	Navi 10	957,862	160,557	5.97	4 ^hrs 1 ^mins
30	GeForce GTX 1660 TU116 [GeForce GTX 1660]	Nvidia	TU116	957,612	161,510	5.93	4 ^hrs 3 ^mins
31	Radeon RX Vega 56/64 Vega 10 XL/XT [Radeon RX Vega 56/64]	AMD	Vega 10 XL/XT	898,945	157,844	5.70	4 ^hrs 13 ^mins
32	P104-100 GP104 [P104-100]	Nvidia	GP104	745,443	148,217	5.03	4 ^hrs 46 ^mins
33	GeForce GTX 1060 6GB GP106 [GeForce GTX 1060 6GB] 4372	Nvidia	GP106	682,503	143,819	4.75	5 ^hrs 3 ^mins
34	GeForce GTX 1650 SUPER TU116 [GeForce GTX 1650 SUPER]	Nvidia	TU116	676,187	141,327	4.78	5 ^hrs 1 ^mins
35	Radeon R9 Fury X Fiji XT [Radeon R9 Fury X]	AMD	Fiji XT	608,210	138,678	4.39	5 ^hrs 28 ^mins
36	GeForce GTX 1060 3GB GP106 [GeForce GTX 1060 3GB] 3935	Nvidia	GP106	576,921	136,438	4.23	5 ^hrs 41 ^mins
37	P106-100 GP106 [P106-100]	Nvidia	GP106	529,602	132,022	4.01	5 ^hrs 59 ^mins
38	Quadro T2000 Mobile / Max-Q TU117GLM [Quadro T2000 Mobile / Max-Q]	Nvidia	TU117GLM	479,083	128,048	3.74	6 ^hrs 25 ^mins
39	Radeon RX 470/480/570/580/590 Ellesmere XT [Radeon RX 470/480/570/580/590]	AMD	Ellesmere XT	455,542	120,827	3.77	6 ^hrs 22 ^mins

40	GeForce GTX 1650 TU116 [GeForce GTX 1650] 2984	Nvidia	TU116	420,027	122,652	3.42	7 ^hrs 0 ^mins
41	Radeon R9 200/300X Series Hawaii [Radeon R9 200/300X Series]	AMD	Hawaii	393,779	120,066	3.28	7 ^hrs 19 ^mins
42	GeForce GTX 1650 Mobile / Max-Q TU117M [GeForce GTX 1650 Mobile / Max-Q]	Nvidia	TU117M	279,162	100,085	2.79	8 ^hrs 36 ^mins
43	Radeon R7 200 Series Hawaii [Radeon R7 200 Series]	AMD	Hawaii	95,234	74,695	1.27	18 ^hrs 49 ^mins

Research: COVID-19 Folding Project #13452

Project Summary AI Beta

Project team

Work unit

Official Project Description

Hardware Performance for Project 13452

GPU PPD Averages

Research: COVID-19 Folding Project #13452

Project Summary AI Beta

Project team

Work unit

Related projects

GPU PPD Averages