PROJECT #18023 RESEARCH FOR CANCER
FOLDING PERFORMANCE PROFILE

PROJECT SUMMARY

This project investigates anti-cancer drugs that might overcome drug resistance.

The targets considered are major oncogenes like SMARCA2, BRD4, Bcl and BTK.

Drug-resistance is a major and unavoidable problem and presently only 20–25NULLof all protein targets are studied.

Moreover, the focus of current explorations of targets are their enzymatic functions, while ignoring the functions from their scaffold moiety.

Roivant's drug discovery choose to focus on a promising new technology, PROteolysis TArgeting Chimeras (PROTACs) which regulates protein function by degrading target proteins instead of inhibiting them.

This method provided more sensitivity to drug-resistant targets, better selectivity, and a greater chance to affect the nonenzymatic functions of targeted proteins.

Roivant is leading in the general paradigm shift that looks at the kinetics of reactions instead of binding thermodynamics for its PROTACs drug discovery.

Specifically, by understanding the balance between changes of entropy and enthalpy and the competition between a ligand and water molecules in molecular binding, which is known to be crucial for smart drug discovery.

Experiments provide measurements, however, computational methods provide information about binding/unbinding processes that allows for a complete picture of molecular recognition not directly available from experiments.

All the computed values of kon, koff, ΔH, ΔS, and ΔG use AMBER force fields for Protein-Protein and Protein-Ligand's interactions.

The experimental data is used to guide and improve the predictive, modeling tools for PROTAC drug discovery in iterative manner.

Roivant is using published PROTAC-bound ternary complexes, plus some data generated internally for the F@h projects, and all simulation data is being made publicly available. This is a project run by Roivant Sciences (formerly Silicon Therapeutics) as was officially announced in this press release: https://foldingathome.org/2021/04/20/maximizing-the-impact-of-foldinghome-by-engaging-industry-collaborators/ All data is being made publicly available in real time at https://console.cloud.google.com/storage/browser/stxfah-bucket.

PROJECT INFO

Manager(s): Rafal Wiewiora

Institution: Roivant Sciences (Silicon Therapeutics)

Project URL: roivant.com

PROJECT WORK UNIT SUMMARY

Atoms: 137,347

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Monday, 27 June 2022 11:45:19

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 6,352,241 434,216 14.63 2 hrs 38 mins
2 GeForce RTX 3080 Ti
GA102 [GeForce RTX 3080 Ti]
Nvidia GA102 6,128,044 430,883 14.22 2 hrs 41 mins
3 GeForce RTX 3080
GA102 [GeForce RTX 3080]
Nvidia GA102 5,680,977 421,430 13.48 2 hrs 47 mins
4 GeForce RTX 3080 Lite Hash Rate
GA102 [GeForce RTX 3080 Lite Hash Rate]
Nvidia GA102 5,309,836 408,664 12.99 2 hrs 51 mins
5 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 4,722,047 395,900 11.93 2 hrs 1 mins
6 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 4,488,192 387,798 11.57 2 hrs 4 mins
7 GeForce RTX 3070 Ti
GA104 [GeForce RTX 3070 Ti]
Nvidia GA104 4,441,462 389,121 11.41 2 hrs 6 mins
8 Radeon RX 6800/6800 XT / 6900 XT
Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]
AMD Navi 21 3,650,263 360,483 10.13 2 hrs 22 mins
9 Quadro RTX 6000/8000
TU102GL [Quadro RTX 6000/8000]
Nvidia TU102GL 3,556,554 361,184 9.85 2 hrs 26 mins
10 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 3,473,709 358,439 9.69 2 hrs 29 mins
11 GeForce RTX 3070 Lite Hash Rate
GA104 [GeForce RTX 3070 Lite Hash Rate]
Nvidia GA104 3,369,566 356,808 9.44 3 hrs 32 mins
12 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 3,349,409 355,162 9.43 3 hrs 33 mins
13 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,885,104 337,962 8.54 3 hrs 49 mins
14 TITAN Xp
GP102 [TITAN Xp] 12150
Nvidia GP102 2,862,829 336,386 8.51 3 hrs 49 mins
15 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 2,816,515 334,433 8.42 3 hrs 51 mins
16 GeForce RTX 3060 Ti Lite Hash Rate
GA104 [GeForce RTX 3060 Ti Lite Hash Rate]
Nvidia GA104 2,721,374 331,413 8.21 3 hrs 55 mins
17 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 2,688,586 330,006 8.15 3 hrs 57 mins
18 Radeon RX 6900 XT
Navi 21 [Radeon RX 6900 XT]
AMD Navi 21 2,615,986 326,982 8.00 3 hrs 60 mins
19 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,511,766 318,720 7.88 3 hrs 3 mins
20 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,506,102 323,126 7.76 3 hrs 6 mins
21 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 2,355,238 316,096 7.45 3 hrs 13 mins
22 TITAN X
GP102 [TITAN X] 6144
Nvidia GP102 2,106,177 303,877 6.93 3 hrs 28 mins
23 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,069,841 300,821 6.88 3 hrs 29 mins
24 GeForce RTX 3070 Mobile / Max-Q 8GB/16GB
GA104M [GeForce RTX 3070 Mobile / Max-Q 8GB/16GB]
Nvidia GA104M 2,067,527 298,894 6.92 3 hrs 28 mins
25 GeForce RTX 3060 Lite Hash Rate
GA106 [GeForce RTX 3060 Lite Hash Rate]
Nvidia GA106 2,015,037 295,141 6.83 4 hrs 31 mins
26 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,923,403 320,176 6.01 4 hrs 60 mins
27 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,798,702 288,480 6.24 4 hrs 51 mins
28 Tesla P40
GP102GL [Tesla P40] 11760
Nvidia GP102GL 1,778,392 287,172 6.19 4 hrs 53 mins
29 GeForce RTX 3060 Mobile / Max-Q
GA106M [GeForce RTX 3060 Mobile / Max-Q]
Nvidia GA106M 1,763,686 287,611 6.13 4 hrs 55 mins
30 Radeon VII
Vega 20 [Radeon VII] 13,284
AMD Vega 20 1,642,960 279,354 5.88 4 hrs 5 mins
31 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 1,582,543 260,735 6.07 4 hrs 57 mins
32 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,502,425 277,840 5.41 4 hrs 26 mins
33 Radeon RX 5600 OEM/5600 XT/5700/5700 XT
Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]
AMD Navi 10 1,447,567 266,754 5.43 4 hrs 25 mins
34 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,412,392 266,343 5.30 5 hrs 32 mins
35 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,260,939 256,684 4.91 5 hrs 53 mins
36 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 1,222,859 243,080 5.03 5 hrs 46 mins
37 Radeon RX Vega 56/64
Vega 10 XL/XT [Radeon RX Vega 56/64]
AMD Vega 10 XL/XT 1,214,451 246,802 4.92 5 hrs 53 mins
38 GeForce GTX 1660 Ti
TU116 [GeForce GTX 1660 Ti]
Nvidia TU116 1,193,903 251,966 4.74 5 hrs 4 mins
39 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,158,421 247,369 4.68 5 hrs 7 mins
40 GeForce GTX 980
GM204 [GeForce GTX 980] 4612
Nvidia GM204 909,350 226,608 4.01 6 hrs 59 mins
41 Radeon RX 6700/6700 XT / 6800M
Navi 22 [Radeon RX 6700/6700 XT / 6800M]
AMD Navi 22 897,787 224,669 4.00 6 hrs 0 mins
42 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 892,582 228,326 3.91 6 hrs 8 mins
43 Tesla P4
GP104GL [Tesla P4] 5704
Nvidia GP104GL 754,112 215,953 3.49 7 hrs 52 mins
44 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 739,451 214,629 3.45 7 hrs 58 mins
45 GeForce GTX 1070 Mobile
GP104BM [GeForce GTX 1070 Mobile] 6463
Nvidia GP104BM 732,318 215,103 3.40 7 hrs 3 mins
46 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 695,476 209,155 3.33 7 hrs 13 mins
47 Radeon R9 Fury X
Fiji XT [Radeon R9 Fury X]
AMD Fiji XT 643,562 197,757 3.25 7 hrs 22 mins
48 GeForce GTX 970
GM204 [GeForce GTX 970] 3494
Nvidia GM204 634,331 203,942 3.11 8 hrs 43 mins
49 GeForce GTX 1650 SUPER
TU116 [GeForce GTX 1650 SUPER]
Nvidia TU116 610,807 201,763 3.03 8 hrs 56 mins
50 Radeon RX 6600/6600 XT/6600M
Navi 23 [Radeon RX 6600/6600 XT/6600M]
AMD Navi 23 587,708 193,988 3.03 8 hrs 55 mins
51 GeForce GTX 1650
TU116 [GeForce GTX 1650] 2984
Nvidia TU116 568,048 196,806 2.89 8 hrs 19 mins
52 Quadro P2200
GP106GL [Quadro P2200]
Nvidia GP106GL 546,817 192,610 2.84 8 hrs 27 mins
53 Radeon RX 5500/5500M / Pro 5500M
Navi 14 [Radeon RX 5500/5500M / Pro 5500M]
AMD Navi 14 530,020 191,638 2.77 9 hrs 41 mins
54 Radeon RX 470/480/570/580/590
Ellesmere XT [Radeon RX 470/480/570/580/590]
AMD Ellesmere XT 506,573 185,322 2.73 9 hrs 47 mins
55 P106-100
GP106 [P106-100]
Nvidia GP106 496,389 188,047 2.64 9 hrs 6 mins
56 Quadro T2000 Mobile / Max-Q
TU117GLM [Quadro T2000 Mobile / Max-Q]
Nvidia TU117GLM 476,552 185,803 2.56 9 hrs 21 mins
57 Radeon R9 200/HD 7900/8970
Tahiti XT [Radeon R9 200/HD 7900/8970]
AMD Tahiti XT 419,123 176,096 2.38 10 hrs 5 mins
58 GeForce GTX 1650 Mobile / Max-Q
TU117M [GeForce GTX 1650 Mobile / Max-Q]
Nvidia TU117M 378,189 171,474 2.21 11 hrs 53 mins
59 GeForce GTX 960
GM206 [GeForce GTX 960] 2308
Nvidia GM206 306,947 160,404 1.91 13 hrs 33 mins
60 GeForce GTX 1050 LP
GP107 [GeForce GTX 1050 LP] 1862
Nvidia GP107 303,293 159,559 1.90 13 hrs 38 mins
61 P106-090
GP106 [P106-090]
Nvidia GP106 294,201 157,905 1.86 13 hrs 53 mins
62 GeForce GTX 1050 Ti Mobile
GP107M [GeForce GTX 1050 Ti Mobile]
Nvidia GP107M 285,721 156,610 1.82 13 hrs 9 mins
63 GeForce GTX 950
GM206 [GeForce GTX 950] 1572
Nvidia GM206 258,673 149,919 1.73 14 hrs 55 mins
64 Radeon R9 280/HD 7900/8950
Tahiti PRO [Radeon R9 280/HD 7900/8950]
AMD Tahiti PRO 228,657 128,931 1.77 14 hrs 32 mins
65 Radeon HD 7800
Pitcairn [Radeon HD 7800]
AMD Pitcairn 215,086 141,690 1.52 16 hrs 49 mins
66 Radeon RX Vega M XL
[Radeon RX Vega M XL]
AMD Vega 205,267 135,806 1.51 16 hrs 53 mins
67 Quadro P620
GP107GL [Quadro P620]
Nvidia GP107GL 138,924 123,050 1.13 21 hrs 15 mins
68 GeForce GT 1030
GP108 [GeForce GT 1030] 1127
Nvidia GP108 112,589 104,569 1.08 22 hrs 17 mins
69 Radeon RX 550 Series
AMD/ATI [Radeon RX 550 Series]
AMD AMD/ATI 83,670 95,000 0.88 27 hrs 15 mins
70 Radeon WX 3100
[Radeon WX 3100]
AMD 83,056 95,000 0.87 27 hrs 27 mins
71 Radeon R7 250X/HD 7700/8760
R575A [Radeon R7 250X/HD 7700/8760]
AMD R575A 71,498 95,000 0.75 32 hrs 53 mins
72 FirePro W2100
Oland GL [FirePro W2100]
AMD Oland GL 46,902 97,651 0.48 50 hrs 58 mins
73 Radeon RX Vega gfx902
raven [Radeon RX Vega gfx902]
AMD raven 43,221 95,000 0.45 53 hrs 45 mins
74 Radeon HD 5800/6800
Cypress [Radeon HD 5800/6800]
AMD Cypress 41,544 95,000 0.44 55 hrs 53 mins
75 Radeon APU A4-6000 R2
Mullins [Radeon APU A4-6000 R2]
AMD Mullins 6,820 95,000 0.07 334 hrs 19 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Monday, 27 June 2022 11:45:19

Rank
Project
CPU Model Logical
Processors (LP)
PPD-PLP
AVG PPD per 1 LP
ALL LP-PPD
(Estimated)
Make