PROJECT #18026 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: 119,082

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Saturday, 15 January 2022 23:40:51

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 7,065,585 418,810 16.87 1 hrs 25 mins
2 GeForce RTX 3090
GA102 [GeForce RTX 3090]
Nvidia GA102 6,680,723 404,133 16.53 1 hrs 27 mins
3 GeForce RTX 3080 Lite Hash Rate
GA102 [GeForce RTX 3080 Lite Hash Rate]
Nvidia GA102 5,950,270 383,860 15.50 2 hrs 33 mins
4 GeForce RTX 3080
GA102 [GeForce RTX 3080]
Nvidia GA102 5,771,760 394,041 14.65 2 hrs 38 mins
5 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 4,641,970 366,242 12.67 2 hrs 54 mins
6 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 4,624,025 366,425 12.62 2 hrs 54 mins
7 GeForce RTX 3070 Ti
GA104 [GeForce RTX 3070 Ti]
Nvidia GA104 4,546,662 368,556 12.34 2 hrs 57 mins
8 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 3,785,960 343,340 11.03 2 hrs 11 mins
9 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 3,412,132 331,779 10.28 2 hrs 20 mins
10 Radeon RX 6800/6800 XT / 6900 XT
Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]
AMD Navi 21 3,343,433 321,836 10.39 2 hrs 19 mins
11 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 3,173,606 324,005 9.79 2 hrs 27 mins
12 TITAN Xp
GP102 [TITAN Xp] 12150
Nvidia GP102 3,101,532 321,296 9.65 2 hrs 29 mins
13 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 3,034,835 450,697 6.73 4 hrs 34 mins
14 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 3,016,341 318,018 9.48 3 hrs 32 mins
15 RTX A4000
GA104GL [RTX A4000]
Nvidia GA104GL 2,907,479 314,878 9.23 3 hrs 36 mins
16 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,831,679 311,963 9.08 3 hrs 39 mins
17 GeForce RTX 3060 Ti Lite Hash Rate
GA104 [GeForce RTX 3060 Ti Lite Hash Rate]
Nvidia GA104 2,788,077 303,312 9.19 3 hrs 37 mins
18 Radeon RX 6900 XT
Navi 21 [Radeon RX 6900 XT]
AMD Navi 21 2,655,011 304,272 8.73 3 hrs 45 mins
19 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,556,011 299,549 8.53 3 hrs 49 mins
20 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 2,374,459 293,840 8.08 3 hrs 58 mins
21 GeForce RTX 3070 Mobile / Max-Q 8GB/16GB
GA104M [GeForce RTX 3070 Mobile / Max-Q 8GB/16GB]
Nvidia GA104M 2,325,106 290,977 7.99 3 hrs 0 mins
22 GeForce RTX 3060 Lite Hash Rate
GA106 [GeForce RTX 3060 Lite Hash Rate]
Nvidia GA106 2,195,050 287,694 7.63 3 hrs 9 mins
23 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,188,695 285,065 7.68 3 hrs 8 mins
24 GeForce RTX 3060
GA106 [GeForce RTX 3060]
Nvidia GA106 2,109,890 282,822 7.46 3 hrs 13 mins
25 GeForce RTX 3070 Lite Hash Rate
GA104 [GeForce RTX 3070 Lite Hash Rate]
Nvidia GA104 2,093,152 282,090 7.42 3 hrs 14 mins
26 Tesla P40
GP102GL [Tesla P40] 11760
Nvidia GP102GL 1,947,478 274,345 7.10 3 hrs 23 mins
27 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,870,437 271,153 6.90 3 hrs 29 mins
28 Radeon VII
Vega 20 [Radeon VII] 13,284
AMD Vega 20 1,725,024 263,938 6.54 4 hrs 40 mins
29 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,571,721 255,828 6.14 4 hrs 54 mins
30 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,551,930 255,041 6.09 4 hrs 57 mins
31 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 1,528,930 253,986 6.02 4 hrs 59 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 1,413,516 240,053 5.89 4 hrs 5 mins
33 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 1,396,214 246,836 5.66 4 hrs 15 mins
34 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,386,643 245,804 5.64 4 hrs 15 mins
35 Radeon RX Vega 56/64
Vega 10 XL/XT [Radeon RX Vega 56/64]
AMD Vega 10 XL/XT 1,330,744 242,463 5.49 4 hrs 22 mins
36 GeForce GTX 1660 Ti
TU116 [GeForce GTX 1660 Ti]
Nvidia TU116 1,262,150 238,375 5.29 5 hrs 32 mins
37 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,203,974 233,342 5.16 5 hrs 39 mins
38 Radeon RX 6700/6700 XT / 6800M
Navi 22 [Radeon RX 6700/6700 XT / 6800M]
AMD Navi 22 990,597 216,979 4.57 5 hrs 15 mins
39 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 969,641 218,208 4.44 5 hrs 24 mins
40 GeForce RTX 3050 Ti Mobile
GA107M [GeForce RTX 3050 Ti Mobile]
Nvidia GA107M 963,714 218,061 4.42 5 hrs 26 mins
41 GeForce GTX 980
GM204 [GeForce GTX 980] 4612
Nvidia GM204 905,775 211,132 4.29 6 hrs 36 mins
42 Tesla P4
GP104GL [Tesla P4] 5704
Nvidia GP104GL 827,180 206,823 4.00 6 hrs 0 mins
43 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 797,171 204,151 3.90 6 hrs 9 mins
44 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 695,994 196,746 3.54 7 hrs 47 mins
45 Radeon R9 Fury X
Fiji XT [Radeon R9 Fury X]
AMD Fiji XT 675,639 193,304 3.50 7 hrs 52 mins
46 GeForce GTX 1650 SUPER
TU116 [GeForce GTX 1650 SUPER]
Nvidia TU116 651,757 191,175 3.41 7 hrs 2 mins
47 GeForce GTX 970
GM204 [GeForce GTX 970] 3494
Nvidia GM204 645,400 190,426 3.39 7 hrs 5 mins
48 Radeon RX 5500/5500M / Pro 5500M
Navi 14 [Radeon RX 5500/5500M / Pro 5500M]
AMD Navi 14 536,768 178,785 3.00 8 hrs 60 mins
49 Radeon RX 470/480/570/580/590
Ellesmere XT [Radeon RX 470/480/570/580/590]
AMD Ellesmere XT 519,262 175,341 2.96 8 hrs 6 mins
50 Quadro T2000 Mobile / Max-Q
TU117GLM [Quadro T2000 Mobile / Max-Q]
Nvidia TU117GLM 505,449 176,136 2.87 8 hrs 22 mins
51 P106-100
GP106 [P106-100]
Nvidia GP106 500,638 175,042 2.86 8 hrs 23 mins
52 GeForce GTX 960
GM206 [GeForce GTX 960] 2308
Nvidia GM206 344,384 155,114 2.22 11 hrs 49 mins
53 P106-090
GP106 [P106-090]
Nvidia GP106 314,151 150,049 2.09 11 hrs 28 mins
54 GeForce GTX 950
GM206 [GeForce GTX 950] 1572
Nvidia GM206 278,228 143,406 1.94 12 hrs 22 mins
55 FirePro S9000/10000 (FireGL V)
Tahiti [FirePro S9000/10000 (FireGL V)]
AMD Tahiti 243,041 138,121 1.76 14 hrs 38 mins
56 Radeon HD 7800
Pitcairn [Radeon HD 7800]
AMD Pitcairn 231,789 133,395 1.74 14 hrs 49 mins
57 Radeon RX Vega M XL
[Radeon RX Vega M XL]
AMD Vega 184,723 108,914 1.70 14 hrs 9 mins
58 Quadro P620
GP107GL [Quadro P620]
Nvidia GP107GL 147,750 116,536 1.27 19 hrs 56 mins
59 Quadro P1000
GP107GL [Quadro P1000]
Nvidia GP107GL 146,049 116,499 1.25 19 hrs 9 mins
60 Radeon HD 7800 Series
Pitcairn PRO [Radeon HD 7800 Series]
AMD Pitcairn PRO 138,823 114,561 1.21 20 hrs 48 mins
61 GeForce GT 1030
GP108 [GeForce GT 1030] 1127
Nvidia GP108 131,471 111,473 1.18 20 hrs 21 mins
62 Radeon RX Vega gfx902
raven [Radeon RX Vega gfx902]
AMD raven 69,939 85,000 0.82 29 hrs 10 mins
63 Ryzen vega 8 mobile
Raven [Ryzen vega 8 mobile]
AMD Raven 50,894 85,000 0.60 40 hrs 5 mins
64 FirePro W2100
Oland GL [FirePro W2100]
AMD Oland GL 23,984 85,000 0.28 85 hrs 3 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Saturday, 15 January 2022 23:40:51

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