Folding project #13462, COVID-19 research

Research section Research projects and references

Project #13462 overview

Project Summary AI Beta

Researchers are using computer simulations to find new drugs that can fight COVID-19. Top candidates will be made in a lab and tested. The project is open source and anyone can help fund it.

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=VnyaAmM1nhE These 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.

COVID Moonshot

A collaborative effort to develop affordable COVID-19 therapies.

Project: BiotechnologyMedicine / Drug Discovery

The COVID Moonshot is a global initiative focused on rapidly developing and making accessible effective treatments for COVID-19. It utilizes open science principles and aims to create inexpensive therapies through collaborative research and development.

compound

A chemical substance with a specific structure and properties.

Technical: BiotechnologyMedicine / Pharmacology

In the context of drug discovery, a compound refers to a molecule with potential medicinal properties. Scientists synthesize or screen for compounds that can interact with specific biological targets (like viruses or proteins) to achieve therapeutic effects.

synthesis

The process of creating a chemical compound.

Technical: BiotechnologyMedicine / Pharmaceutical Sciences

Synthesis is the multi-step process chemists use to create new molecules. In drug development, synthesis involves assembling complex compounds that exhibit desired biological activity.

viral protease

An enzyme produced by viruses that is essential for their replication.

Scientific: BiotechnologyMedicine / Virology

Viral proteases are crucial enzymes that viruses use to cut and process their proteins, allowing them to assemble new viral particles. Inhibiting these enzymes can be a strategy to stop viral replication.

SARS-CoV-2

Severe Acute Respiratory Syndrome Coronavirus 2

Scientific: BiotechnologyMedicine / Virology

SARS-CoV-2 is the virus responsible for causing COVID-19. It's a type of coronavirus that spreads easily through respiratory droplets and can lead to severe respiratory illness.

Mpro

Main protease

Acronym: BiotechnologyMedicine / Virology

Mpro is the main protease enzyme produced by SARS-CoV-2. It plays a vital role in viral replication by cleaving viral proteins into functional units.

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	5,437,896	284,749	19.10	1 ^hrs 15 ^mins
2	GeForce RTX 3080 Ti GA102 [GeForce RTX 3080 Ti]	Nvidia	GA102	5,315,826	283,475	18.75	1 ^hrs 17 ^mins
3	GeForce RTX 3080 Lite Hash Rate GA102 [GeForce RTX 3080 Lite Hash Rate]	Nvidia	GA102	5,199,525	274,960	18.91	1 ^hrs 16 ^mins
4	GeForce RTX 3080 GA102 [GeForce RTX 3080]	Nvidia	GA102	5,110,952	281,528	18.15	1 ^hrs 19 ^mins
5	GeForce RTX 2080 Ti Rev. A TU102 [GeForce RTX 2080 Ti Rev. A] M 13448	Nvidia	TU102	4,255,833	263,215	16.17	1 ^hrs 29 ^mins
6	GeForce RTX 2080 Ti TU102 [GeForce RTX 2080 Ti] M 13448	Nvidia	TU102	4,079,496	257,319	15.85	1 ^hrs 31 ^mins
7	GeForce RTX 3070 GA104 [GeForce RTX 3070]	Nvidia	GA104	3,761,319	252,329	14.91	1 ^hrs 37 ^mins
8	GeForce RTX 3070 Ti GA104 [GeForce RTX 3070 Ti]	Nvidia	GA104	3,704,119	252,042	14.70	1 ^hrs 38 ^mins
9	GeForce RTX 2080 Rev. A TU104 [GeForce RTX 2080 Rev. A] 10068	Nvidia	TU104	3,488,715	242,970	14.36	1 ^hrs 40 ^mins
10	GeForce RTX 2070 SUPER TU104 [GeForce RTX 2070 SUPER] 8218	Nvidia	TU104	3,193,310	240,960	13.25	1 ^hrs 49 ^mins
11	GeForce GTX 1080 Ti GP102 [GeForce GTX 1080 Ti] 11380	Nvidia	GP102	2,709,642	251,539	10.77	2 ^hrs 14 ^mins
12	GeForce RTX 2070 Rev. A TU106 [GeForce RTX 2070 Rev. A]	Nvidia	TU106	2,606,187	224,955	11.59	2 ^hrs 4 ^mins
13	GeForce RTX 3060 Ti Lite Hash Rate GA104 [GeForce RTX 3060 Ti Lite Hash Rate]	Nvidia	GA104	2,451,111	205,731	11.91	2 ^hrs 1 ^mins
14	GeForce RTX 3060 Ti GA104 [GeForce RTX 3060 Ti]	Nvidia	GA104	2,426,646	221,010	10.98	2 ^hrs 11 ^mins
15	Tesla P40 GP102GL [Tesla P40] 11760	Nvidia	GP102GL	2,352,155	216,136	10.88	2 ^hrs 12 ^mins
16	GeForce RTX 2060 TU104 [GeForce RTX 2060]	Nvidia	TU104	1,988,749	206,058	9.65	2 ^hrs 29 ^mins
17	Radeon RX 6900 XT Navi 21 [Radeon RX 6900 XT]	AMD	Navi 21	1,967,388	198,471	9.91	2 ^hrs 25 ^mins
18	GeForce RTX 2060 Super TU106 [GeForce RTX 2060 SUPER]	Nvidia	TU106	1,945,399	198,930	9.78	2 ^hrs 27 ^mins
19	GeForce RTX 2070 TU106 [GeForce RTX 2070]	Nvidia	TU106	1,875,744	196,437	9.55	2 ^hrs 31 ^mins

20	GeForce RTX 3060 Lite Hash Rate GA106 [GeForce RTX 3060 Lite Hash Rate]	Nvidia	GA106	1,801,212	195,666	9.21	2 ^hrs 36 ^mins
21	GeForce RTX 3060 GA106 [GeForce RTX 3060]	Nvidia	GA106	1,641,100	190,088	8.63	2 ^hrs 47 ^mins
22	Radeon RX 6800/6800 XT / 6900 XT Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]	AMD	Navi 21	1,613,859	190,681	8.46	2 ^hrs 50 ^mins
23	GeForce RTX 3080 Mobile / Max-Q 8GB/16GB GA104M [GeForce RTX 3080 Mobile / Max-Q 8GB/16GB]	Nvidia	GA104M	1,605,243	191,490	8.38	2 ^hrs 52 ^mins
24	GeForce GTX 1070 Ti GP104 [GeForce GTX 1070 Ti] 8186	Nvidia	GP104	1,563,703	190,219	8.22	2 ^hrs 55 ^mins
25	GeForce RTX 2060 Mobile TU106M [GeForce RTX 2060 Mobile]	Nvidia	TU106M	1,423,162	184,484	7.71	3 ^hrs 7 ^mins
26	Radeon RX 6700/6700 XT / 6800M Navi 22 [Radeon RX 6700/6700 XT / 6800M]	AMD	Navi 22	1,309,687	177,362	7.38	3 ^hrs 15 ^mins
27	Geforce RTX 3050 GA106 [Geforce RTX 3050]	Nvidia	GA106	1,291,721	178,224	7.25	3 ^hrs 19 ^mins
28	GeForce GTX 1080 GP104 [GeForce GTX 1080] 8873	Nvidia	GP104	1,123,995	178,665	6.29	3 ^hrs 49 ^mins
29	GeForce GTX 1070 GP104 [GeForce GTX 1070] 6463	Nvidia	GP104	1,099,879	165,980	6.63	3 ^hrs 37 ^mins
30	Tesla P100 16GB GP100GL [Tesla P100 16GB] 9340	Nvidia	GP100GL	1,010,979	163,576	6.18	3 ^hrs 53 ^mins
31	GeForce GTX 980 Ti GM200 [GeForce GTX 980 Ti] 5632	Nvidia	GM200	1,006,258	161,157	6.24	3 ^hrs 51 ^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	994,808	163,160	6.10	3 ^hrs 56 ^mins
33	Radeon VII Vega 20 [Radeon VII] 13,284	AMD	Vega 20	948,111	159,090	5.96	4 ^hrs 2 ^mins
34	GeForce GTX 1660 SUPER TU116 [GeForce GTX 1660 SUPER]	Nvidia	TU116	934,907	159,264	5.87	4 ^hrs 5 ^mins
35	Radeon RX Vega 56/64 Vega 10 XL/XT [Radeon RX Vega 56/64]	AMD	Vega 10 XL/XT	911,164	157,216	5.80	4 ^hrs 8 ^mins
36	Tesla M40 GM200GL [Tesla M40] 6844	Nvidia	GM200GL	655,927	141,994	4.62	5 ^hrs 12 ^mins
37	GeForce GTX 1650 Mobile / Max-Q TU117M [GeForce GTX 1650 Mobile / Max-Q]	Nvidia	TU117M	569,319	136,211	4.18	5 ^hrs 45 ^mins
38	Radeon RX 470/480/570/580/590 Ellesmere XT [Radeon RX 470/480/570/580/590]	AMD	Ellesmere XT	375,243	117,690	3.19	7 ^hrs 32 ^mins
39	GeForce GTX 1650 TU117 [GeForce GTX 1650]	Nvidia	TU117	287,972	104,278	2.76	8 ^hrs 41 ^mins

40	Radeon RX 6400 / 6500 XT Navi 24 [Radeon RX 6400 / 6500 XT]	AMD	Navi 24	232,622	101,066	2.30	10 ^hrs 26 ^mins
41	Quadro P1000 GP107GL [Quadro P1000]	Nvidia	GP107GL	203,335	96,075	2.12	11 ^hrs 20 ^mins

Research: COVID-19 Folding Project #13462

Project Summary AI Beta

Project team

Work unit

Official Project Description

Hardware Performance for Project 13462

GPU PPD Averages

Research: COVID-19 Folding Project #13462

Project Summary AI Beta

Project team

Work unit

Related projects

GPU PPD Averages