PROJECT #18025 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: 234,724

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Sunday, 04 December 2022 18:13:21

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 7,390,316 425,601 17.36 1 hrs 23 mins
2 GeForce RTX 3080 Ti
GA102 [GeForce RTX 3080 Ti]
Nvidia GA102 7,149,422 420,268 17.01 1 hrs 25 mins
3 GeForce RTX 3080 Lite Hash Rate
GA102 [GeForce RTX 3080 Lite Hash Rate]
Nvidia GA102 6,302,122 406,465 15.50 2 hrs 33 mins
4 GeForce RTX 3080
GA102 [GeForce RTX 3080]
Nvidia GA102 5,782,964 388,576 14.88 2 hrs 37 mins
5 Radeon RX 6800/6800 XT / 6900 XT
Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]
AMD Navi 21 4,865,832 368,637 13.20 2 hrs 49 mins
6 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 4,626,895 365,942 12.64 2 hrs 54 mins
7 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 4,595,047 365,022 12.59 2 hrs 54 mins
8 GeForce RTX 3070 Ti
GA104 [GeForce RTX 3070 Ti]
Nvidia GA104 4,556,107 364,421 12.50 2 hrs 55 mins
9 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 3,699,076 340,223 10.87 2 hrs 12 mins
10 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 3,281,627 327,394 10.02 2 hrs 24 mins
11 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 3,272,620 326,732 10.02 2 hrs 24 mins
12 Radeon RX 6900 XT
Navi 21 [Radeon RX 6900 XT]
AMD Navi 21 3,234,475 325,700 9.93 2 hrs 25 mins
13 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 3,190,016 508,551 6.27 4 hrs 50 mins
14 TITAN Xp
GP102 [TITAN Xp] 12150
Nvidia GP102 3,137,193 322,400 9.73 2 hrs 28 mins
15 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 3,026,850 318,728 9.50 3 hrs 32 mins
16 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,785,670 310,839 8.96 3 hrs 41 mins
17 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 2,773,214 309,777 8.95 3 hrs 41 mins
18 GeForce RTX 3070 Mobile / Max-Q 8GB/16GB
GA104M [GeForce RTX 3070 Mobile / Max-Q 8GB/16GB]
Nvidia GA104M 2,766,694 308,764 8.96 3 hrs 41 mins
19 GeForce RTX 3060 Ti Lite Hash Rate
GA104 [GeForce RTX 3060 Ti Lite Hash Rate]
Nvidia GA104 2,765,417 309,612 8.93 3 hrs 41 mins
20 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,600,651 303,117 8.58 3 hrs 48 mins
21 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 2,591,695 302,534 8.57 3 hrs 48 mins
22 GeForce RTX 3070 Lite Hash Rate
GA104 [GeForce RTX 3070 Lite Hash Rate]
Nvidia GA104 2,340,288 291,496 8.03 3 hrs 59 mins
23 GeForce RTX 3060 Mobile / Max-Q
GA106M [GeForce RTX 3060 Mobile / Max-Q]
Nvidia GA106M 2,338,020 292,635 7.99 3 hrs 0 mins
24 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,328,944 290,619 8.01 3 hrs 60 mins
25 TITAN X
GP102 [TITAN X] 6144
Nvidia GP102 2,274,736 289,134 7.87 3 hrs 3 mins
26 Radeon VII
Vega 20 [Radeon VII] 13,284
AMD Vega 20 2,174,714 284,803 7.64 3 hrs 9 mins
27 GeForce RTX 3060
GA106 [GeForce RTX 3060]
Nvidia GA106 2,174,214 282,675 7.69 3 hrs 7 mins
28 Tesla P40
GP102GL [Tesla P40] 11760
Nvidia GP102GL 1,882,257 271,040 6.94 3 hrs 27 mins
29 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,874,579 271,618 6.90 3 hrs 29 mins
30 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 1,689,045 250,105 6.75 4 hrs 33 mins
31 GeForce RTX 3060 Lite Hash Rate
GA106 [GeForce RTX 3060 Lite Hash Rate]
Nvidia GA106 1,614,203 248,752 6.49 4 hrs 42 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 1,535,003 251,618 6.10 4 hrs 56 mins
33 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,487,855 251,702 5.91 4 hrs 4 mins
34 Radeon RX Vega 56/64
Vega 10 XL/XT [Radeon RX Vega 56/64]
AMD Vega 10 XL/XT 1,478,896 249,033 5.94 4 hrs 2 mins
35 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,394,359 246,106 5.67 4 hrs 14 mins
36 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,363,835 239,548 5.69 4 hrs 13 mins
37 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 1,276,356 236,533 5.40 4 hrs 27 mins
38 GeForce GTX 1660 Ti
TU116 [GeForce GTX 1660 Ti]
Nvidia TU116 1,239,001 236,908 5.23 5 hrs 35 mins
39 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,206,450 233,537 5.17 5 hrs 39 mins
40 Radeon RX 6700/6700 XT / 6800M
Navi 22 [Radeon RX 6700/6700 XT / 6800M]
AMD Navi 22 1,129,791 226,034 5.00 5 hrs 48 mins
41 RTX A2000 Mobile
GA107GLM [RTX A2000 Mobile]
Nvidia GA107GLM 982,158 219,804 4.47 5 hrs 22 mins
42 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 969,943 218,277 4.44 5 hrs 24 mins
43 GeForce GTX 980
GM204 [GeForce GTX 980] 4612
Nvidia GM204 949,758 217,329 4.37 5 hrs 30 mins
44 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 892,575 212,374 4.20 6 hrs 43 mins
45 Radeon R9 Fury X
Fiji XT [Radeon R9 Fury X]
AMD Fiji XT 868,336 208,743 4.16 6 hrs 46 mins
46 GeForce GTX 1070 Mobile
GP104BM [GeForce GTX 1070 Mobile] 6463
Nvidia GP104BM 797,345 204,457 3.90 6 hrs 9 mins
47 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 776,832 202,558 3.84 6 hrs 15 mins
48 Tesla P4
GP104GL [Tesla P4] 5704
Nvidia GP104GL 768,307 201,557 3.81 6 hrs 18 mins
49 Radeon RX 6600/6600 XT/6600M
Navi 23 [Radeon RX 6600/6600 XT/6600M]
AMD Navi 23 742,795 197,659 3.76 6 hrs 23 mins
50 GeForce GTX 970
GM204 [GeForce GTX 970] 3494
Nvidia GM204 700,733 195,931 3.58 7 hrs 43 mins
51 GeForce GTX 1650 SUPER
TU116 [GeForce GTX 1650 SUPER]
Nvidia TU116 634,584 189,294 3.35 7 hrs 10 mins
52 P106-100
GP106 [P106-100]
Nvidia GP106 596,148 185,512 3.21 7 hrs 28 mins
53 Radeon RX 5500/5500M / Pro 5500M
Navi 14 [Radeon RX 5500/5500M / Pro 5500M]
AMD Navi 14 595,289 185,423 3.21 7 hrs 29 mins
54 Radeon RX 470/480/570/580/590
Ellesmere XT [Radeon RX 470/480/570/580/590]
AMD Ellesmere XT 544,554 179,653 3.03 8 hrs 55 mins
55 Quadro T2000 Mobile / Max-Q
TU117GLM [Quadro T2000 Mobile / Max-Q]
Nvidia TU117GLM 509,126 176,669 2.88 8 hrs 20 mins
56 Radeon R9 280/HD 7900/8950
Tahiti PRO [Radeon R9 280/HD 7900/8950]
AMD Tahiti PRO 488,276 172,931 2.82 8 hrs 30 mins
57 Radeon R9 200/HD 7900/8970
Tahiti XT [Radeon R9 200/HD 7900/8970]
AMD Tahiti XT 414,291 152,962 2.71 9 hrs 52 mins
58 GeForce GTX 1650 Mobile / Max-Q
TU117M [GeForce GTX 1650 Mobile / Max-Q]
Nvidia TU117M 352,693 155,894 2.26 11 hrs 36 mins
59 P106-090
GP106 [P106-090]
Nvidia GP106 352,204 155,953 2.26 11 hrs 38 mins
60 GeForce GTX 960
GM206 [GeForce GTX 960] 2308
Nvidia GM206 329,030 152,218 2.16 11 hrs 6 mins
61 GeForce GTX 1050 LP
GP107 [GeForce GTX 1050 LP] 1862
Nvidia GP107 308,573 148,977 2.07 12 hrs 35 mins
62 GeForce GTX 1050 Ti Mobile
GP107M [GeForce GTX 1050 Ti Mobile]
Nvidia GP107M 292,330 136,498 2.14 11 hrs 12 mins
63 Radeon R9 200 Series
Hawaii [Radeon R9 200 Series]
AMD Hawaii 248,111 138,410 1.79 13 hrs 23 mins
64 Radeon HD 7800
Pitcairn [Radeon HD 7800]
AMD Pitcairn 233,969 135,860 1.72 14 hrs 56 mins
65 Radeon RX Vega M XL
[Radeon RX Vega M XL]
AMD Vega 212,917 117,166 1.82 13 hrs 12 mins
66 Quadro P620
GP107GL [Quadro P620]
Nvidia GP107GL 158,190 119,246 1.33 18 hrs 5 mins
67 GeForce GT 1030
GP108 [GeForce GT 1030] 1127
Nvidia GP108 133,919 96,356 1.39 17 hrs 16 mins
68 Radeon RX Vega gfx902
raven [Radeon RX Vega gfx902]
AMD raven 63,234 85,000 0.74 32 hrs 16 mins
69 FirePro W2100
Oland GL [FirePro W2100]
AMD Oland GL 20,406 85,000 0.24 100 hrs 58 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Sunday, 04 December 2022 18:13:21

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