PROJECT #18024 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: 220,570

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 7,100,173 402,002 17.66 1 hrs 22 mins
2 GeForce RTX 3090
GA102 [GeForce RTX 3090]
Nvidia GA102 6,920,454 398,796 17.35 1 hrs 23 mins
3 GeForce RTX 3080 Lite Hash Rate
GA102 [GeForce RTX 3080 Lite Hash Rate]
Nvidia GA102 6,073,867 386,000 15.74 2 hrs 32 mins
4 GeForce RTX 3080
GA102 [GeForce RTX 3080]
Nvidia GA102 5,645,457 362,816 15.56 2 hrs 33 mins
5 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 4,861,830 355,539 13.67 2 hrs 45 mins
6 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 4,694,089 353,681 13.27 2 hrs 48 mins
7 Radeon RX 6800/6800 XT / 6900 XT
Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]
AMD Navi 21 4,622,635 347,947 13.29 2 hrs 48 mins
8 GeForce RTX 3070 Ti
GA104 [GeForce RTX 3070 Ti]
Nvidia GA104 4,558,602 349,591 13.04 2 hrs 50 mins
9 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 3,496,930 320,222 10.92 2 hrs 12 mins
10 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 3,213,544 312,437 10.29 2 hrs 20 mins
11 GeForce RTX 3070 Mobile / Max-Q 8GB/16GB
GA104M [GeForce RTX 3070 Mobile / Max-Q 8GB/16GB]
Nvidia GA104M 3,182,213 311,141 10.23 2 hrs 21 mins
12 Radeon RX 6900 XT
Navi 21 [Radeon RX 6900 XT]
AMD Navi 21 3,098,819 305,276 10.15 2 hrs 22 mins
13 GeForce RTX 3060 Ti Lite Hash Rate
GA104 [GeForce RTX 3060 Ti Lite Hash Rate]
Nvidia GA104 3,024,937 305,818 9.89 2 hrs 26 mins
14 GeForce RTX 3070 Mobile / Max-Q
GA104M [GeForce RTX 3070 Mobile / Max-Q]
Nvidia GA104M 2,993,903 305,792 9.79 2 hrs 27 mins
15 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,947,659 303,324 9.72 2 hrs 28 mins
16 TITAN Xp
GP102 [TITAN Xp] 12150
Nvidia GP102 2,933,769 302,687 9.69 2 hrs 29 mins
17 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 2,899,117 301,719 9.61 2 hrs 30 mins
18 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 2,863,797 297,528 9.63 2 hrs 30 mins
19 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,682,975 294,710 9.10 3 hrs 38 mins
20 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,668,976 293,699 9.09 3 hrs 38 mins
21 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 2,467,309 285,810 8.63 3 hrs 47 mins
22 Radeon VII
Vega 20 [Radeon VII] 13,284
AMD Vega 20 2,329,506 279,293 8.34 3 hrs 53 mins
23 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,124,875 270,673 7.85 3 hrs 3 mins
24 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,793,130 254,848 7.04 3 hrs 25 mins
25 Tesla P40
GP102GL [Tesla P40] 11760
Nvidia GP102GL 1,782,753 256,345 6.95 3 hrs 27 mins
26 GeForce RTX 3060 Lite Hash Rate
GA106 [GeForce RTX 3060 Lite Hash Rate]
Nvidia GA106 1,711,274 252,074 6.79 4 hrs 32 mins
27 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 1,676,450 250,532 6.69 4 hrs 35 mins
28 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,584,188 246,079 6.44 4 hrs 44 mins
29 Radeon RX 5600 OEM/5600 XT/5700/5700 XT
Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]
AMD Navi 10 1,503,402 240,225 6.26 4 hrs 50 mins
30 Radeon RX Vega 56/64
Vega 10 XL/XT [Radeon RX Vega 56/64]
AMD Vega 10 XL/XT 1,410,481 226,275 6.23 4 hrs 51 mins
31 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,400,467 237,183 5.90 4 hrs 4 mins
32 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,339,826 233,520 5.74 4 hrs 11 mins
33 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,319,330 247,711 5.33 5 hrs 30 mins
34 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 1,262,374 228,667 5.52 4 hrs 21 mins
35 GeForce GTX 1660 Ti
TU116 [GeForce GTX 1660 Ti]
Nvidia TU116 1,193,106 224,594 5.31 5 hrs 31 mins
36 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,181,861 218,932 5.40 4 hrs 27 mins
37 GeForce RTX 2060 Mobile / Max-Q
TU106M [GeForce RTX 2060 Mobile / Max-Q] 4550
Nvidia TU106M 1,141,874 215,705 5.29 5 hrs 32 mins
38 Radeon RX 6700/6700 XT / 6800M
Navi 22 [Radeon RX 6700/6700 XT / 6800M]
AMD Navi 22 1,110,494 216,192 5.14 5 hrs 40 mins
39 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 926,226 206,387 4.49 5 hrs 21 mins
40 Radeon R9 Fury X
Fiji XT [Radeon R9 Fury X]
AMD Fiji XT 856,062 200,606 4.27 6 hrs 37 mins
41 GeForce GTX 980
GM204 [GeForce GTX 980] 4612
Nvidia GM204 850,791 200,481 4.24 6 hrs 39 mins
42 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 767,101 188,053 4.08 6 hrs 53 mins
43 Tesla P4
GP104GL [Tesla P4] 5704
Nvidia GP104GL 745,986 192,061 3.88 6 hrs 11 mins
44 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 724,437 189,932 3.81 6 hrs 18 mins
45 GeForce GTX 970
GM204 [GeForce GTX 970] 3494
Nvidia GM204 644,875 182,672 3.53 7 hrs 48 mins
46 GeForce GTX 1650 SUPER
TU116 [GeForce GTX 1650 SUPER]
Nvidia TU116 619,802 180,525 3.43 7 hrs 59 mins
47 Radeon RX 5500/5500M / Pro 5500M
Navi 14 [Radeon RX 5500/5500M / Pro 5500M]
AMD Navi 14 563,451 174,815 3.22 7 hrs 27 mins
48 P106-100
GP106 [P106-100]
Nvidia GP106 546,456 173,084 3.16 8 hrs 36 mins
49 Radeon RX 470/480/570/580/590
Ellesmere XT [Radeon RX 470/480/570/580/590]
AMD Ellesmere XT 544,602 167,870 3.24 7 hrs 24 mins
50 Quadro T2000 Mobile / Max-Q
TU117GLM [Quadro T2000 Mobile / Max-Q]
Nvidia TU117GLM 487,685 167,159 2.92 8 hrs 14 mins
51 GeForce GTX 960
GM206 [GeForce GTX 960] 2308
Nvidia GM206 322,558 145,254 2.22 11 hrs 48 mins
52 GeForce GTX 950
GM206 [GeForce GTX 950] 1572
Nvidia GM206 268,314 134,310 2.00 12 hrs 1 mins
53 FirePro S9000/10000 (FireGL V)
Tahiti [FirePro S9000/10000 (FireGL V)]
AMD Tahiti 266,045 138,676 1.92 13 hrs 31 mins
54 Radeon R9 200 Series
Hawaii [Radeon R9 200 Series]
AMD Hawaii 249,017 133,137 1.87 13 hrs 50 mins
55 Radeon R9 200/300 Series
Hawaii [Radeon R9 200/300 Series]
AMD Hawaii 228,921 80,000 2.86 8 hrs 23 mins
56 Radeon HD 7800
Pitcairn [Radeon HD 7800]
AMD Pitcairn 227,959 128,715 1.77 14 hrs 33 mins
57 Radeon R9 200/300 Series
Tonga [Radeon R9 200/300 Series]
AMD Tonga 170,396 80,000 2.13 11 hrs 16 mins
58 Radeon WX 3100
[Radeon WX 3100]
AMD 110,453 101,792 1.09 22 hrs 7 mins
59 Radeon RX Vega gfx902
raven [Radeon RX Vega gfx902]
AMD raven 58,479 80,000 0.73 33 hrs 50 mins
60 FirePro W2100
Oland GL [FirePro W2100]
AMD Oland GL 19,771 80,000 0.25 97 hrs 7 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