PROJECT #18018 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 at https://console.cloud.google.com/storage/browser/stxfah-bucket

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: 68,820

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Monday, 27 September 2021 14:58:25

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 5,374,960 397,105 13.54 2 hrs 46 mins
2 GeForce RTX 3080 Ti
GA102 [GeForce RTX 3080 Ti]
Nvidia GA102 4,891,131 384,448 12.72 2 hrs 53 mins
3 GeForce RTX 3080 Lite Hash Rate
GA102 [GeForce RTX 3080 Lite Hash Rate]
Nvidia GA102 4,547,083 376,250 12.09 2 hrs 59 mins
4 GeForce RTX 3080
GA102 [GeForce RTX 3080]
Nvidia GA102 4,445,730 376,274 11.82 2 hrs 2 mins
5 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 3,953,485 360,218 10.98 2 hrs 11 mins
6 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 3,523,914 347,678 10.14 2 hrs 22 mins
7 GeForce RTX 3070 Ti
GA104 [GeForce RTX 3070 Ti]
Nvidia GA104 3,480,179 345,658 10.07 2 hrs 23 mins
8 Radeon RX 6900 XT
Navi 21 [Radeon RX 6900 XT]
AMD Navi 21 3,246,652 338,002 9.61 2 hrs 30 mins
9 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 2,930,518 327,187 8.96 3 hrs 41 mins
10 Radeon RX 6800/6800 XT / 6900 XT
Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]
AMD Navi 21 2,470,186 307,387 8.04 3 hrs 59 mins
11 Quadro RTX 6000/8000
TU102GL [Quadro RTX 6000/8000]
Nvidia TU102GL 2,445,370 308,501 7.93 3 hrs 2 mins
12 TITAN Xp
GP102 [TITAN Xp] 12150
Nvidia GP102 2,385,920 305,474 7.81 3 hrs 4 mins
13 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,271,836 301,306 7.54 3 hrs 11 mins
14 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 2,259,856 300,313 7.53 3 hrs 11 mins
15 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,259,435 300,634 7.52 3 hrs 12 mins
16 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,199,597 296,845 7.41 3 hrs 14 mins
17 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 2,066,626 292,054 7.08 3 hrs 23 mins
18 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 2,055,986 291,546 7.05 3 hrs 24 mins
19 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 1,983,722 288,033 6.89 3 hrs 29 mins
20 GeForce RTX 3060 Ti Lite Hash Rate
GA104 [GeForce RTX 3060 Ti Lite Hash Rate]
Nvidia GA104 1,858,675 279,636 6.65 4 hrs 37 mins
21 TITAN X
GP102 [TITAN X] 6144
Nvidia GP102 1,826,283 279,827 6.53 4 hrs 41 mins
22 GeForce RTX 3070 Mobile / Max-Q 8GB/16GB
GA104M [GeForce RTX 3070 Mobile / Max-Q 8GB/16GB]
Nvidia GA104M 1,797,848 272,941 6.59 4 hrs 39 mins
23 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 1,741,920 274,062 6.36 4 hrs 47 mins
24 Tesla P40
GP102GL [Tesla P40] 11760
Nvidia GP102GL 1,721,639 274,113 6.28 4 hrs 49 mins
25 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 1,640,236 265,416 6.18 4 hrs 53 mins
26 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,634,586 269,369 6.07 4 hrs 57 mins
27 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,570,431 265,491 5.92 4 hrs 3 mins
28 GeForce RTX 3060 Mobile / Max-Q
GA106M [GeForce RTX 3060 Mobile / Max-Q]
Nvidia GA106M 1,478,260 260,967 5.66 4 hrs 14 mins
29 Radeon RX 6700/6700 XT / 6800M
Navi 22 [Radeon RX 6700/6700 XT / 6800M]
AMD Navi 22 1,427,986 252,086 5.66 4 hrs 14 mins
30 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,391,058 252,823 5.50 4 hrs 22 mins
31 Radeon VII
Vega 20 [Radeon VII] 13,284
AMD Vega 20 1,381,036 255,334 5.41 4 hrs 26 mins
32 GeForce RTX 3060
GA106 [GeForce RTX 3060]
Nvidia GA106 1,234,107 210,159 5.87 4 hrs 5 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 1,218,995 239,539 5.09 5 hrs 43 mins
34 GeForce GTX 980 Ti
GM200 [GeForce GTX 980 Ti] 5632
Nvidia GM200 1,218,473 244,103 4.99 5 hrs 48 mins
35 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,187,926 242,846 4.89 5 hrs 54 mins
36 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 1,118,390 233,911 4.78 5 hrs 1 mins
37 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,091,323 210,105 5.19 5 hrs 37 mins
38 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,046,606 230,473 4.54 5 hrs 17 mins
39 Radeon RX Vega 56/64
Vega 10 XL/XT [Radeon RX Vega 56/64]
AMD Vega 10 XL/XT 905,918 218,876 4.14 6 hrs 48 mins
40 Radeon RX 6600/6600 XT/6600M
Navi 23 [Radeon RX 6600/6600 XT/6600M]
AMD Navi 23 884,643 220,317 4.02 6 hrs 59 mins
41 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 872,235 218,776 3.99 6 hrs 1 mins
42 GeForce GTX 980
GM204 [GeForce GTX 980] 4612
Nvidia GM204 744,578 206,335 3.61 7 hrs 39 mins
43 Tesla P4
GP104GL [Tesla P4] 5704
Nvidia GP104GL 705,252 203,090 3.47 7 hrs 55 mins
44 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 664,714 200,224 3.32 7 hrs 14 mins
45 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 631,913 196,134 3.22 7 hrs 27 mins
46 GeForce GTX 1650 SUPER
TU116 [GeForce GTX 1650 SUPER]
Nvidia TU116 603,769 193,511 3.12 8 hrs 42 mins
47 GeForce GTX 970
GM204 [GeForce GTX 970] 3494
Nvidia GM204 497,349 173,989 2.86 8 hrs 24 mins
48 P104-100
GP104 [P104-100]
Nvidia GP104 432,963 173,272 2.50 10 hrs 36 mins
49 Quadro T2000 Mobile / Max-Q
TU117GLM [Quadro T2000 Mobile / Max-Q]
Nvidia TU117GLM 405,715 164,986 2.46 10 hrs 46 mins
50 Radeon RX 470/480/570/580/590
Ellesmere XT [Radeon RX 470/480/570/580/590]
AMD Ellesmere XT 379,360 161,174 2.35 10 hrs 12 mins
51 GeForce GTX 1650
TU116 [GeForce GTX 1650] 2984
Nvidia TU116 366,374 157,345 2.33 10 hrs 18 mins
52 GeForce GTX 1650 Mobile / Max-Q
TU117M [GeForce GTX 1650 Mobile / Max-Q]
Nvidia TU117M 351,813 161,827 2.17 11 hrs 2 mins
53 P106-100
GP106 [P106-100]
Nvidia GP106 322,404 157,171 2.05 12 hrs 42 mins
54 Radeon R9 200/300 Series
Hawaii [Radeon R9 200/300 Series]
AMD Hawaii 313,344 139,246 2.25 11 hrs 40 mins
55 GeForce GTX 970M
GM204 [GeForce GTX 970M] 2365
Nvidia GM204 293,149 151,664 1.93 12 hrs 25 mins
56 GeForce GTX 770
GK104 [GeForce GTX 770] 3213
Nvidia GK104 282,670 150,768 1.87 13 hrs 48 mins
57 GeForce GTX 960
GM206 [GeForce GTX 960] 2308
Nvidia GM206 255,414 143,787 1.78 14 hrs 31 mins
58 GeForce GTX 950
GM206 [GeForce GTX 950] 1572
Nvidia GM206 230,798 138,446 1.67 14 hrs 24 mins
59 GeForce GTX 1050 Ti Mobile
GP107M [GeForce GTX 1050 Ti Mobile]
Nvidia GP107M 214,867 137,367 1.56 15 hrs 21 mins
60 Radeon R9 200/300 Series
Tonga [Radeon R9 200/300 Series]
AMD Tonga 213,287 137,038 1.56 15 hrs 25 mins
61 GeForce GTX 660 Ti
GK104 [GeForce GTX 660 Ti] 2634
Nvidia GK104 211,872 133,763 1.58 15 hrs 9 mins
62 Quadro P400
GP107GL [Quadro P400] 641
Nvidia GP107GL 196,972 218,819 0.90 27 hrs 40 mins
63 GeForce GTX 690
GK104 [GeForce GTX 690] 3130
Nvidia GK104 189,581 117,606 1.61 15 hrs 53 mins
64 Radeon R9 200/300X Series
Hawaii [Radeon R9 200/300X Series]
AMD Hawaii 146,482 90,000 1.63 15 hrs 45 mins
65 Quadro K5000
GK104 [Quadro K5000]
Nvidia GK104 141,584 117,327 1.21 20 hrs 53 mins
66 GeForce GTX 750 Ti
GM107 [GeForce GTX 750 Ti] 1389
Nvidia GM107 131,293 116,178 1.13 21 hrs 14 mins
67 Quadro K2200
GM107GL [Quadro K2200]
Nvidia GM107GL 127,616 115,493 1.10 22 hrs 43 mins
68 Quadro P620
GP107GL [Quadro P620]
Nvidia GP107GL 127,113 115,398 1.10 22 hrs 47 mins
69 Quadro P1000
GP107GL [Quadro P1000]
Nvidia GP107GL 126,844 114,877 1.10 22 hrs 44 mins
70 GTX 650 Ti Boost
GK106 [GTX 650 Ti Boost]
Nvidia GK106 110,289 105,819 1.04 23 hrs 2 mins
71 GeForce GTX 960M
GM107 [GeForce GTX 960M] 1439
Nvidia GM107 102,062 98,182 1.04 23 hrs 5 mins
72 GeForce GT 1030
GP108 [GeForce GT 1030] 1127
Nvidia GP108 90,339 95,628 0.94 25 hrs 24 mins
73 Quadro K1200
GM107GL [Quadro K1200]
Nvidia GM107GL 78,221 90,000 0.87 28 hrs 37 mins
74 GeForce GTX 750
GM107 [GeForce GTX 750] 1111
Nvidia GM107 77,315 90,000 0.86 28 hrs 56 mins
75 Radeon R7/R6 360 Series
Bonaire [Radeon R7/R6 360 Series]
AMD Bonaire 71,802 90,000 0.80 30 hrs 5 mins
76 GeForce GTX 570 HD
GF110 [GeForce GTX 570 HD] 1405
Nvidia GF110 63,189 90,000 0.70 34 hrs 11 mins
77 Radeon R7 250X/HD 7700/8760
R575A [Radeon R7 250X/HD 7700/8760]
AMD R575A 61,373 90,000 0.68 35 hrs 12 mins
78 Ryzen vega 8 mobile
Raven [Ryzen vega 8 mobile]
AMD Raven 60,109 90,000 0.67 36 hrs 56 mins
79 GeForce GT 730
GK208B [GeForce GT 730] 692.7
Nvidia GK208B 41,420 90,000 0.46 52 hrs 9 mins
80 GeForce GTX 670M
GF114 [GeForce GTX 670M]
Nvidia GF114 29,932 90,000 0.33 72 hrs 10 mins
81 Radeon RX Vega gfx902
raven [Radeon RX Vega gfx902]
AMD raven 24,010 90,000 0.27 90 hrs 58 mins
82 Radeon APU A4-6000 R2
Mullins [Radeon APU A4-6000 R2]
AMD Mullins 7,679 90,000 0.09 281 hrs 17 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Monday, 27 September 2021 14:58:25

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