PROJECT #18023 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: 137,347

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Monday, 27 September 2021 17:59:03

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 6,411,713 436,830 14.68 2 hrs 38 mins
2 GeForce RTX 3080 Ti
GA102 [GeForce RTX 3080 Ti]
Nvidia GA102 6,158,720 430,627 14.30 2 hrs 41 mins
3 GeForce RTX 3080
GA102 [GeForce RTX 3080]
Nvidia GA102 5,788,859 424,990 13.62 2 hrs 46 mins
4 GeForce RTX 3080 Lite Hash Rate
GA102 [GeForce RTX 3080 Lite Hash Rate]
Nvidia GA102 5,336,025 409,014 13.05 2 hrs 50 mins
5 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 4,422,459 388,778 11.38 2 hrs 7 mins
6 GeForce RTX 3070 Ti
GA104 [GeForce RTX 3070 Ti]
Nvidia GA104 4,415,975 388,731 11.36 2 hrs 7 mins
7 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 4,410,644 387,204 11.39 2 hrs 6 mins
8 Quadro RTX 6000/8000
TU102GL [Quadro RTX 6000/8000]
Nvidia TU102GL 3,556,554 361,184 9.85 2 hrs 26 mins
9 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 3,476,874 359,140 9.68 2 hrs 29 mins
10 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 3,342,299 354,814 9.42 3 hrs 33 mins
11 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,957,860 340,937 8.68 3 hrs 46 mins
12 TITAN Xp
GP102 [TITAN Xp] 12150
Nvidia GP102 2,735,261 330,663 8.27 3 hrs 54 mins
13 Radeon RX 6900 XT
Navi 21 [Radeon RX 6900 XT]
AMD Navi 21 2,595,640 326,139 7.96 3 hrs 1 mins
14 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,515,039 322,169 7.81 3 hrs 4 mins
15 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,473,126 321,907 7.68 3 hrs 7 mins
16 Radeon RX 6800/6800 XT / 6900 XT
Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]
AMD Navi 21 2,461,383 321,706 7.65 3 hrs 8 mins
17 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 2,391,206 318,019 7.52 3 hrs 12 mins
18 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 2,351,043 315,937 7.44 3 hrs 14 mins
19 TITAN X
GP102 [TITAN X] 6144
Nvidia GP102 2,106,177 303,877 6.93 3 hrs 28 mins
20 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,027,010 298,423 6.79 4 hrs 32 mins
21 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 2,006,179 335,946 5.97 4 hrs 1 mins
22 GeForce RTX 3070 Mobile / Max-Q 8GB/16GB
GA104M [GeForce RTX 3070 Mobile / Max-Q 8GB/16GB]
Nvidia GA104M 1,861,360 282,762 6.58 4 hrs 39 mins
23 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,799,902 288,609 6.24 4 hrs 51 mins
24 Tesla P40
GP102GL [Tesla P40] 11760
Nvidia GP102GL 1,785,210 287,510 6.21 4 hrs 52 mins
25 GeForce RTX 3060 Mobile / Max-Q
GA106M [GeForce RTX 3060 Mobile / Max-Q]
Nvidia GA106M 1,763,686 287,611 6.13 4 hrs 55 mins
26 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 1,585,031 263,574 6.01 4 hrs 59 mins
27 Radeon RX 5600 OEM/5600 XT/5700/5700 XT
Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]
AMD Navi 10 1,479,656 270,250 5.48 4 hrs 23 mins
28 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,453,564 268,642 5.41 4 hrs 26 mins
29 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,412,721 266,337 5.30 5 hrs 31 mins
30 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,256,212 256,356 4.90 5 hrs 54 mins
31 Radeon RX Vega 56/64
Vega 10 XL/XT [Radeon RX Vega 56/64]
AMD Vega 10 XL/XT 1,243,204 253,479 4.90 5 hrs 54 mins
32 GeForce GTX 1660 Ti
TU116 [GeForce GTX 1660 Ti]
Nvidia TU116 1,194,840 252,118 4.74 5 hrs 4 mins
33 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 1,188,455 235,160 5.05 5 hrs 45 mins
34 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,163,147 247,678 4.70 5 hrs 7 mins
35 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 890,856 228,255 3.90 6 hrs 9 mins
36 Tesla P4
GP104GL [Tesla P4] 5704
Nvidia GP104GL 754,112 215,953 3.49 7 hrs 52 mins
37 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 748,370 215,305 3.48 7 hrs 54 mins
38 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 689,860 207,381 3.33 7 hrs 13 mins
39 GeForce GTX 970
GM204 [GeForce GTX 970] 3494
Nvidia GM204 634,279 203,661 3.11 8 hrs 42 mins
40 GeForce GTX 1650 SUPER
TU116 [GeForce GTX 1650 SUPER]
Nvidia TU116 610,807 201,763 3.03 8 hrs 56 mins
41 Quadro P2200
GP106GL [Quadro P2200]
Nvidia GP106GL 546,817 192,610 2.84 8 hrs 27 mins
42 Radeon RX 470/480/570/580/590
Ellesmere XT [Radeon RX 470/480/570/580/590]
AMD Ellesmere XT 506,188 187,621 2.70 9 hrs 54 mins
43 Quadro T2000 Mobile / Max-Q
TU117GLM [Quadro T2000 Mobile / Max-Q]
Nvidia TU117GLM 474,205 185,404 2.56 9 hrs 23 mins
44 GeForce GTX 1650 Mobile / Max-Q
TU117M [GeForce GTX 1650 Mobile / Max-Q]
Nvidia TU117M 434,301 179,961 2.41 10 hrs 57 mins
45 GeForce GTX 960
GM206 [GeForce GTX 960] 2308
Nvidia GM206 314,131 162,025 1.94 12 hrs 23 mins
46 GeForce GTX 1050 LP
GP107 [GeForce GTX 1050 LP] 1862
Nvidia GP107 303,293 159,559 1.90 13 hrs 38 mins
47 P106-090
GP106 [P106-090]
Nvidia GP106 294,658 158,128 1.86 13 hrs 53 mins
48 GeForce GTX 1050 Ti Mobile
GP107M [GeForce GTX 1050 Ti Mobile]
Nvidia GP107M 288,611 157,334 1.83 13 hrs 5 mins
49 GeForce GTX 950
GM206 [GeForce GTX 950] 1572
Nvidia GM206 256,908 149,539 1.72 14 hrs 58 mins
50 Radeon RX Vega M XL
[Radeon RX Vega M XL]
AMD Vega 178,294 122,031 1.46 16 hrs 26 mins
51 Quadro P620
GP107GL [Quadro P620]
Nvidia GP107GL 138,646 122,876 1.13 21 hrs 16 mins
52 GeForce GT 1030
GP108 [GeForce GT 1030] 1127
Nvidia GP108 109,618 98,515 1.11 22 hrs 34 mins
53 Radeon RX 550 Series
AMD/ATI [Radeon RX 550 Series]
AMD AMD/ATI 83,670 95,000 0.88 27 hrs 15 mins
54 Radeon RX Vega gfx902
raven [Radeon RX Vega gfx902]
AMD raven 30,711 95,000 0.32 74 hrs 14 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Monday, 27 September 2021 17:59:03

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