PROJECT #18022 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: 69,696

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 6,506,474 484,853 13.42 2 hrs 47 mins
2 GeForce RTX 3090
GA102 [GeForce RTX 3090]
Nvidia GA102 6,308,577 478,966 13.17 2 hrs 49 mins
3 GeForce RTX 3080 Lite Hash Rate
GA102 [GeForce RTX 3080 Lite Hash Rate]
Nvidia GA102 5,782,053 466,941 12.38 2 hrs 56 mins
4 GeForce RTX 3080
GA102 [GeForce RTX 3080]
Nvidia GA102 5,454,538 453,177 12.04 2 hrs 60 mins
5 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 4,665,666 430,407 10.84 2 hrs 13 mins
6 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 4,285,698 424,317 10.10 2 hrs 23 mins
7 GeForce RTX 3070 Ti
GA104 [GeForce RTX 3070 Ti]
Nvidia GA104 4,205,907 422,260 9.96 2 hrs 25 mins
8 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 3,624,208 400,709 9.04 3 hrs 39 mins
9 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 3,464,114 396,160 8.74 3 hrs 45 mins
10 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 3,372,423 388,826 8.67 3 hrs 46 mins
11 TITAN Xp
GP102 [TITAN Xp] 12150
Nvidia GP102 3,093,682 380,892 8.12 3 hrs 57 mins
12 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 3,079,034 380,809 8.09 3 hrs 58 mins
13 Radeon RX 6800/6800 XT / 6900 XT
Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]
AMD Navi 21 3,035,711 374,639 8.10 3 hrs 58 mins
14 GeForce RTX 3060 Ti Lite Hash Rate
GA104 [GeForce RTX 3060 Ti Lite Hash Rate]
Nvidia GA104 2,943,558 374,899 7.85 3 hrs 3 mins
15 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,923,130 374,523 7.80 3 hrs 4 mins
16 GeForce RTX 3070 Mobile / Max-Q
GA104M [GeForce RTX 3070 Mobile / Max-Q]
Nvidia GA104M 2,721,116 366,900 7.42 3 hrs 14 mins
17 GeForce RTX 3070 Mobile / Max-Q 8GB/16GB
GA104M [GeForce RTX 3070 Mobile / Max-Q 8GB/16GB]
Nvidia GA104M 2,638,524 360,053 7.33 3 hrs 17 mins
18 Radeon RX 6900 XT
Navi 21 [Radeon RX 6900 XT]
AMD Navi 21 2,487,817 351,069 7.09 3 hrs 23 mins
19 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,457,042 353,672 6.95 3 hrs 27 mins
20 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 2,370,955 349,240 6.79 4 hrs 32 mins
21 Tesla P40
GP102GL [Tesla P40] 11760
Nvidia GP102GL 2,109,284 334,443 6.31 4 hrs 48 mins
22 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,080,744 333,069 6.25 4 hrs 51 mins
23 GeForce RTX 3060 Lite Hash Rate
GA106 [GeForce RTX 3060 Lite Hash Rate]
Nvidia GA106 2,044,736 319,802 6.39 4 hrs 45 mins
24 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,875,291 315,798 5.94 4 hrs 2 mins
25 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,820,422 319,828 5.69 4 hrs 13 mins
26 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,635,707 304,065 5.38 4 hrs 28 mins
27 GeForce RTX 3060 Mobile / Max-Q
GA106M [GeForce RTX 3060 Mobile / Max-Q]
Nvidia GA106M 1,631,758 316,196 5.16 5 hrs 39 mins
28 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 1,616,588 305,472 5.29 5 hrs 32 mins
29 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,600,129 306,443 5.22 5 hrs 36 mins
30 Radeon VII
Vega 20 [Radeon VII] 13,284
AMD Vega 20 1,561,480 303,375 5.15 5 hrs 40 mins
31 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 1,421,659 294,365 4.83 5 hrs 58 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 1,380,134 273,976 5.04 5 hrs 46 mins
33 GeForce GTX 1660 Ti
TU116 [GeForce GTX 1660 Ti]
Nvidia TU116 1,322,635 287,465 4.60 5 hrs 13 mins
34 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,321,095 287,314 4.60 5 hrs 13 mins
35 GeForce RTX 2060 Mobile / Max-Q
TU106M [GeForce RTX 2060 Mobile / Max-Q] 4550
Nvidia TU106M 1,260,297 283,710 4.44 5 hrs 24 mins
36 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,249,857 277,177 4.51 5 hrs 19 mins
37 Radeon RX Vega 56/64
Vega 10 XL/XT [Radeon RX Vega 56/64]
AMD Vega 10 XL/XT 1,094,645 265,959 4.12 6 hrs 50 mins
38 RTX A2000 Mobile
GA107GLM [RTX A2000 Mobile]
Nvidia GA107GLM 988,999 261,747 3.78 6 hrs 21 mins
39 GeForce GTX 980
GM204 [GeForce GTX 980] 4612
Nvidia GM204 951,323 257,464 3.69 6 hrs 30 mins
40 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 933,892 247,876 3.77 6 hrs 22 mins
41 Radeon RX 6700/6700 XT / 6800M
Navi 22 [Radeon RX 6700/6700 XT / 6800M]
AMD Navi 22 915,931 249,160 3.68 7 hrs 32 mins
42 Tesla P4
GP104GL [Tesla P4] 5704
Nvidia GP104GL 875,101 250,679 3.49 7 hrs 52 mins
43 GeForce GTX 1070 Mobile
GP104BM [GeForce GTX 1070 Mobile] 6463
Nvidia GP104BM 866,671 250,142 3.46 7 hrs 56 mins
44 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 778,157 240,245 3.24 7 hrs 25 mins
45 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 752,575 238,266 3.16 8 hrs 36 mins
46 GeForce GTX 1650 SUPER
TU116 [GeForce GTX 1650 SUPER]
Nvidia TU116 728,076 235,624 3.09 8 hrs 46 mins
47 GeForce GTX 970
GM204 [GeForce GTX 970] 3494
Nvidia GM204 712,460 233,915 3.05 8 hrs 53 mins
48 P104-100
GP104 [P104-100]
Nvidia GP104 539,182 213,391 2.53 9 hrs 30 mins
49 Quadro T2000 Mobile / Max-Q
TU117GLM [Quadro T2000 Mobile / Max-Q]
Nvidia TU117GLM 533,985 213,050 2.51 10 hrs 35 mins
50 Radeon RX 470/480/570/580/590
Ellesmere XT [Radeon RX 470/480/570/580/590]
AMD Ellesmere XT 517,877 204,931 2.53 9 hrs 30 mins
51 Radeon RX 5500/5500M / Pro 5500M
Navi 14 [Radeon RX 5500/5500M / Pro 5500M]
AMD Navi 14 517,377 210,947 2.45 10 hrs 47 mins
52 Radeon R9 Fury X
Fiji XT [Radeon R9 Fury X]
AMD Fiji XT 512,479 197,492 2.59 9 hrs 15 mins
53 GeForce GTX 960
GM206 [GeForce GTX 960] 2308
Nvidia GM206 385,634 189,914 2.03 12 hrs 49 mins
54 Radeon R9 200/HD 7900/8970
Tahiti XT [Radeon R9 200/HD 7900/8970]
AMD Tahiti XT 328,072 172,664 1.90 13 hrs 38 mins
55 GeForce GTX 1050 Ti Mobile
GP107M [GeForce GTX 1050 Ti Mobile]
Nvidia GP107M 303,781 177,216 1.71 14 hrs 0 mins
56 GeForce GTX 1050 LP
GP107 [GeForce GTX 1050 LP] 1862
Nvidia GP107 294,366 165,455 1.78 13 hrs 29 mins
57 Radeon R9 200 Series
Hawaii [Radeon R9 200 Series]
AMD Hawaii 200,324 153,359 1.31 18 hrs 22 mins
58 Radeon RX Vega M XL
[Radeon RX Vega M XL]
AMD Vega 195,600 145,465 1.34 18 hrs 51 mins
59 Radeon HD 7800
Pitcairn [Radeon HD 7800]
AMD Pitcairn 184,071 146,015 1.26 19 hrs 2 mins
60 Quadro P620
GP107GL [Quadro P620]
Nvidia GP107GL 151,836 139,737 1.09 22 hrs 5 mins
61 GeForce GT 1030
GP108 [GeForce GT 1030] 1127
Nvidia GP108 107,994 110,000 0.98 24 hrs 27 mins
62 Radeon HD 7800 Series
Pitcairn PRO [Radeon HD 7800 Series]
AMD Pitcairn PRO 103,666 110,000 0.94 25 hrs 28 mins
63 Radeon RX Vega gfx902
raven [Radeon RX Vega gfx902]
AMD raven 75,654 110,000 0.69 35 hrs 54 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