PROJECT #18021 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: 117,256

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Thursday, 30 June 2022 00:49:56

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 3080 Ti
GA102 [GeForce RTX 3080 Ti]
Nvidia GA102 6,328,336 370,831 17.07 1 hrs 24 mins
2 GeForce RTX 3090
GA102 [GeForce RTX 3090]
Nvidia GA102 6,242,497 366,944 17.01 1 hrs 25 mins
3 A100 PCIe 40GB
GA100 [A100 PCIe 40GB]
Nvidia GA100 5,886,775 245,282 24.00 1 hrs 60 mins
4 GeForce RTX 3080 Lite Hash Rate
GA102 [GeForce RTX 3080 Lite Hash Rate]
Nvidia GA102 5,533,672 355,292 15.57 2 hrs 32 mins
5 GeForce RTX 3080 12GB
GA102 [GeForce RTX 3080 12GB]
Nvidia GA102 5,288,932 352,772 14.99 2 hrs 36 mins
6 GeForce RTX 3080
GA102 [GeForce RTX 3080]
Nvidia GA102 5,035,211 347,010 14.51 2 hrs 39 mins
7 RTX A6000
GA102GL [RTX A6000]
Nvidia GA102GL 4,869,422 343,732 14.17 2 hrs 42 mins
8 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 4,420,297 331,585 13.33 2 hrs 48 mins
9 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 4,405,414 633,906 6.95 3 hrs 27 mins
10 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 4,352,182 329,205 13.22 2 hrs 49 mins
11 GeForce RTX 3070 Ti
GA104 [GeForce RTX 3070 Ti]
Nvidia GA104 3,904,222 318,341 12.26 2 hrs 57 mins
12 RTX A5000
GA102GL [RTX A5000]
Nvidia GA102GL 3,806,754 316,585 12.02 2 hrs 60 mins
13 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 3,512,981 308,325 11.39 2 hrs 6 mins
14 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 3,486,547 306,352 11.38 2 hrs 7 mins
15 GeForce RTX 3070 Lite Hash Rate
GA104 [GeForce RTX 3070 Lite Hash Rate]
Nvidia GA104 3,255,584 293,979 11.07 2 hrs 10 mins
16 TITAN Xp
GP102 [TITAN Xp] 12150
Nvidia GP102 2,958,248 290,839 10.17 2 hrs 22 mins
17 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,890,406 285,654 10.12 2 hrs 22 mins
18 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,840,934 287,010 9.90 2 hrs 25 mins
19 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 2,762,114 284,408 9.71 2 hrs 28 mins
20 GeForce RTX 3070 Mobile / Max-Q 8GB/16GB
GA104M [GeForce RTX 3070 Mobile / Max-Q 8GB/16GB]
Nvidia GA104M 2,585,272 278,052 9.30 3 hrs 35 mins
21 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 2,549,778 267,578 9.53 3 hrs 31 mins
22 Quadro RTX 6000/8000
TU102GL [Quadro RTX 6000/8000]
Nvidia TU102GL 2,489,618 274,693 9.06 3 hrs 39 mins
23 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,455,005 273,502 8.98 3 hrs 40 mins
24 GeForce RTX 3060 Ti Lite Hash Rate
GA104 [GeForce RTX 3060 Ti Lite Hash Rate]
Nvidia GA104 2,440,746 263,614 9.26 3 hrs 36 mins
25 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 2,400,969 271,624 8.84 3 hrs 43 mins
26 GeForce RTX 3070 Mobile / Max-Q
GA104M [GeForce RTX 3070 Mobile / Max-Q]
Nvidia GA104M 2,345,219 268,377 8.74 3 hrs 45 mins
27 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,189,234 263,242 8.32 3 hrs 53 mins
28 GeForce RTX 3060 Mobile / Max-Q
GA106M [GeForce RTX 3060 Mobile / Max-Q]
Nvidia GA106M 2,130,705 259,823 8.20 3 hrs 56 mins
29 Quadro RTX 4000
TU104GL [Quadro RTX 4000]
Nvidia TU104GL 2,050,054 257,436 7.96 3 hrs 1 mins
30 GeForce RTX 3060
GA104 [GeForce RTX 3060]
Nvidia GA104 2,014,792 255,956 7.87 3 hrs 3 mins
31 TITAN X
GP102 [TITAN X] 6144
Nvidia GP102 1,987,242 253,738 7.83 3 hrs 4 mins
32 Tesla P40
GP102GL [Tesla P40] 11760
Nvidia GP102GL 1,787,821 245,891 7.27 3 hrs 18 mins
33 Radeon RX 6800/6800 XT / 6900 XT
Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]
AMD Navi 21 1,771,195 242,937 7.29 3 hrs 18 mins
34 GeForce RTX 3060
GA106 [GeForce RTX 3060]
Nvidia GA106 1,770,753 243,558 7.27 3 hrs 18 mins
35 Radeon RX 6900 XT
Navi 21 [Radeon RX 6900 XT]
AMD Navi 21 1,749,684 244,012 7.17 3 hrs 21 mins
36 GeForce RTX 3060 Lite Hash Rate
GA106 [GeForce RTX 3060 Lite Hash Rate]
Nvidia GA106 1,693,241 240,362 7.04 3 hrs 24 mins
37 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 1,435,827 213,064 6.74 4 hrs 34 mins
38 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,416,124 219,521 6.45 4 hrs 43 mins
39 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile] 4608
Nvidia TU106M 1,334,410 223,458 5.97 4 hrs 1 mins
40 Radeon RX 6700/6700 XT / 6800M
Navi 22 [Radeon RX 6700/6700 XT / 6800M]
AMD Navi 22 1,327,796 215,249 6.17 4 hrs 53 mins
41 Radeon VII
Vega 20 [Radeon VII] 13,284
AMD Vega 20 1,304,040 219,547 5.94 4 hrs 2 mins
42 Radeon RX 5600 OEM/5600 XT/5700/5700 XT
Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]
AMD Navi 10 1,276,754 227,032 5.62 4 hrs 16 mins
43 GeForce GTX 980 Ti
GM200 [GeForce GTX 980 Ti] 5632
Nvidia GM200 1,241,983 217,957 5.70 4 hrs 13 mins
44 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,234,304 217,568 5.67 4 hrs 14 mins
45 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,177,998 212,890 5.53 4 hrs 20 mins
46 GeForce GTX 1660 Ti
TU116 [GeForce GTX 1660 Ti]
Nvidia TU116 1,126,483 211,464 5.33 5 hrs 30 mins
47 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 1,124,732 192,075 5.86 4 hrs 6 mins
48 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,107,580 208,894 5.30 5 hrs 32 mins
49 Radeon Pro W5700
Navi 10 [Radeon Pro W5700]
AMD Navi 10 1,097,436 198,866 5.52 4 hrs 21 mins
50 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,095,526 208,600 5.25 5 hrs 34 mins
51 Radeon RX Vega 56/64
Vega 10 XL/XT [Radeon RX Vega 56/64]
AMD Vega 10 XL/XT 896,696 193,121 4.64 5 hrs 10 mins
52 Tesla M40
GM200GL [Tesla M40] 6844
Nvidia GM200GL 784,786 187,276 4.19 6 hrs 44 mins
53 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 781,197 187,223 4.17 6 hrs 45 mins
54 Tesla P4
GP104GL [Tesla P4] 5704
Nvidia GP104GL 746,679 183,570 4.07 6 hrs 54 mins
55 GeForce GTX 980
GM204 [GeForce GTX 980] 4612
Nvidia GM204 702,416 179,528 3.91 6 hrs 8 mins
56 GeForce RTX 3080 Mobile / Max-Q 8GB/16GB
GA104M [GeForce RTX 3080 Mobile / Max-Q 8GB/16GB]
Nvidia GA104M 665,266 175,499 3.79 6 hrs 20 mins
57 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 654,859 171,971 3.81 6 hrs 18 mins
58 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 634,525 173,695 3.65 7 hrs 34 mins
59 P104-100
GP104 [P104-100]
Nvidia GP104 617,655 172,872 3.57 7 hrs 43 mins
60 GeForce GTX 1650 SUPER
TU116 [GeForce GTX 1650 SUPER]
Nvidia TU116 609,085 171,899 3.54 7 hrs 46 mins
61 Radeon R9 Fury X
Fiji XT [Radeon R9 Fury X]
AMD Fiji XT 584,147 163,168 3.58 7 hrs 42 mins
62 Quadro P2200
GP106GL [Quadro P2200]
Nvidia GP106GL 551,569 166,429 3.31 7 hrs 15 mins
63 Quadro T1200 Mobile
TU117GLM [Quadro T1200 Mobile]
Nvidia TU117GLM 531,071 164,274 3.23 7 hrs 25 mins
64 Radeon RX 470/480/570/580/590
Ellesmere XT [Radeon RX 470/480/570/580/590]
AMD Ellesmere XT 517,144 157,987 3.27 7 hrs 20 mins
65 GeForce GTX 970
GM204 [GeForce GTX 970] 3494
Nvidia GM204 491,551 155,794 3.16 8 hrs 36 mins
66 Quadro T2000 Mobile / Max-Q
TU117GLM [Quadro T2000 Mobile / Max-Q]
Nvidia TU117GLM 476,573 158,856 3.00 8 hrs 60 mins
67 Radeon RX 6600/6600 XT/6600M
Navi 23 [Radeon RX 6600/6600 XT/6600M]
AMD Navi 23 458,349 156,255 2.93 8 hrs 11 mins
68 P106-100
GP106 [P106-100]
Nvidia GP106 456,203 156,220 2.92 8 hrs 13 mins
69 Radeon RX 5500/5500M / Pro 5500M
Navi 14 [Radeon RX 5500/5500M / Pro 5500M]
AMD Navi 14 437,152 147,077 2.97 8 hrs 4 mins
70 GeForce GTX 1650 Mobile / Max-Q
TU117M [GeForce GTX 1650 Mobile / Max-Q]
Nvidia TU117M 433,637 152,927 2.84 8 hrs 28 mins
71 GeForce GTX 1650
TU117 [GeForce GTX 1650]
Nvidia TU117 359,506 140,199 2.56 9 hrs 22 mins
72 T600
TU117GL [T600]
Intel TU117GL 307,098 127,550 2.41 10 hrs 58 mins
73 Radeon RX Vega M XT/ M GH
[Radeon RX Vega M XT/ M GH]
AMD 298,229 134,995 2.21 11 hrs 52 mins
74 P106-090
GP106 [P106-090]
Nvidia GP106 296,379 135,237 2.19 11 hrs 57 mins
75 GeForce GTX 1050 Ti Mobile
GP107M [GeForce GTX 1050 Ti Mobile]
Nvidia GP107M 288,238 131,954 2.18 11 hrs 59 mins
76 GeForce GTX 1050 LP
GP107 [GeForce GTX 1050 LP] 1862
Nvidia GP107 284,966 133,662 2.13 11 hrs 15 mins
77 GeForce GTX 960
GM206 [GeForce GTX 960] 2308
Nvidia GM206 262,256 129,465 2.03 12 hrs 51 mins
78 GeForce GTX 950
GM206 [GeForce GTX 950] 1572
Nvidia GM206 251,476 125,966 2.00 12 hrs 1 mins
79 Radeon R9 200 Series
Hawaii [Radeon R9 200 Series]
AMD Hawaii 208,000 120,058 1.73 14 hrs 51 mins
80 FirePro S9000/10000 (FireGL V)
Tahiti [FirePro S9000/10000 (FireGL V)]
AMD Tahiti 206,684 120,073 1.72 14 hrs 57 mins
81 Radeon RX 6400 / 6500 XT
Navi 24 [Radeon RX 6400 / 6500 XT]
AMD Navi 24 202,328 118,716 1.70 14 hrs 5 mins
82 Radeon RX Vega M XL
[Radeon RX Vega M XL]
AMD Vega 186,545 109,517 1.70 14 hrs 5 mins
83 Radeon Pro WX 5100
Ellesmere Pro [Radeon Pro WX 5100] 122
AMD Ellesmere Pro 182,388 113,690 1.60 15 hrs 58 mins
84 Radeon RX 460
Baffin XT [Radeon RX 460]
AMD Baffin XT 163,642 111,065 1.47 16 hrs 17 mins
85 Radeon HD 7800 Series
Pitcairn PRO [Radeon HD 7800 Series]
AMD Pitcairn PRO 136,643 103,465 1.32 18 hrs 10 mins
86 GeForce GT 1030
GP108 [GeForce GT 1030] 1127
Nvidia GP108 117,760 99,607 1.18 20 hrs 18 mins
87 Quadro P620
GP107GL [Quadro P620]
Nvidia GP107GL 111,624 97,341 1.15 21 hrs 56 mins
88 Radeon HD 7800
Pitcairn [Radeon HD 7800]
AMD Pitcairn 106,574 92,782 1.15 21 hrs 54 mins
89 Radeon WX 3100
[Radeon WX 3100]
AMD 74,642 75,345 0.99 24 hrs 14 mins
90 Polaris11
Baffin [Polaris11]
AMD Baffin 72,013 78,874 0.91 26 hrs 17 mins
91 Radeon R7 250X/HD 7700/8760
R575A [Radeon R7 250X/HD 7700/8760]
AMD R575A 65,191 75,000 0.87 28 hrs 37 mins
92 Radeon Vega Series / Radeon Vega Mobile Series
Raven Ridge [Radeon Vega Series / Radeon Vega Mobile Series]
AMD Raven Ridge 63,385 75,000 0.85 28 hrs 24 mins
93 Radeon Vega Series / Radeon Vega Mobile Series
Picasso/Raven 2 [Radeon Vega Series / Radeon Vega Mobile Series]
AMD Picasso/Raven 2 63,363 75,000 0.84 28 hrs 24 mins
94 Radeon RX Vega gfx902
raven [Radeon RX Vega gfx902]
AMD raven 62,059 75,000 0.83 29 hrs 0 mins
95 Radeon R7/R6/R5 Series
Carrizo [Radeon R7/R6/R5 Series]
AMD Carrizo 36,046 75,000 0.48 50 hrs 56 mins
96 FirePro W4100
Cape Verde GL [FirePro W4100]
AMD Cape Verde GL 34,516 75,000 0.46 52 hrs 9 mins
97 Radeon R9 200/HD 7900/8970
Tahiti XT [Radeon R9 200/HD 7900/8970]
AMD Tahiti XT 33,095 75,000 0.44 54 hrs 23 mins
98 Radeon R7 M260/M265/M270
Mars [Radeon R7 M260/M265/M270]
AMD Mars 21,698 75,000 0.29 83 hrs 57 mins
99 Radeon APU A4-6000 R2
Mullins [Radeon APU A4-6000 R2]
AMD Mullins 6,072 75,000 0.08 296 hrs 27 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Thursday, 30 June 2022 00:49:56

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