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 Monday, 27 September 2021 14:58:25

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 6,678,876 389,276 17.16 1 hrs 24 mins
2 GeForce RTX 3090
GA102 [GeForce RTX 3090]
Nvidia GA102 6,454,471 391,793 16.47 1 hrs 27 mins
3 GeForce RTX 3080
GA102 [GeForce RTX 3080]
Nvidia GA102 6,170,758 386,620 15.96 2 hrs 30 mins
4 GeForce RTX 3080 Lite Hash Rate
GA102 [GeForce RTX 3080 Lite Hash Rate]
Nvidia GA102 5,625,915 376,292 14.95 2 hrs 36 mins
5 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 4,721,455 354,805 13.31 2 hrs 48 mins
6 GeForce RTX 3070 Ti
GA104 [GeForce RTX 3070 Ti]
Nvidia GA104 4,606,030 351,062 13.12 2 hrs 50 mins
7 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 4,173,044 331,245 12.60 2 hrs 54 mins
8 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 3,337,894 315,489 10.58 2 hrs 16 mins
9 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 3,109,339 308,743 10.07 2 hrs 23 mins
10 Radeon RX 6900 XT
Navi 21 [Radeon RX 6900 XT]
AMD Navi 21 2,938,344 300,130 9.79 2 hrs 27 mins
11 TITAN Xp
GP102 [TITAN Xp] 12150
Nvidia GP102 2,709,582 294,157 9.21 3 hrs 36 mins
12 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,693,793 294,504 9.15 3 hrs 37 mins
13 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,618,047 292,474 8.95 3 hrs 41 mins
14 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 2,497,416 287,274 8.69 3 hrs 46 mins
15 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 2,104,607 270,213 7.79 3 hrs 5 mins
16 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,802,799 257,398 7.00 3 hrs 26 mins
17 Tesla P40
GP102GL [Tesla P40] 11760
Nvidia GP102GL 1,797,851 256,255 7.02 3 hrs 25 mins
18 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 1,676,450 250,532 6.69 4 hrs 35 mins
19 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 1,601,755 246,967 6.49 4 hrs 42 mins
20 Radeon RX 5600 OEM/5600 XT/5700/5700 XT
Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]
AMD Navi 10 1,535,270 243,877 6.30 4 hrs 49 mins
21 Radeon RX Vega 56/64
Vega 10 XL/XT [Radeon RX Vega 56/64]
AMD Vega 10 XL/XT 1,464,056 239,671 6.11 4 hrs 56 mins
22 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,332,227 233,333 5.71 4 hrs 12 mins
23 GeForce RTX 2060
TU104 [GeForce RTX 2060]
Nvidia TU104 1,266,054 247,114 5.12 5 hrs 41 mins
24 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 1,262,374 228,667 5.52 4 hrs 21 mins
25 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,221,256 225,213 5.42 4 hrs 26 mins
26 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 923,994 206,239 4.48 5 hrs 21 mins
27 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 801,420 196,478 4.08 6 hrs 53 mins
28 Tesla P4
GP104GL [Tesla P4] 5704
Nvidia GP104GL 745,986 192,061 3.88 6 hrs 11 mins
29 GeForce GTX 1650 SUPER
TU116 [GeForce GTX 1650 SUPER]
Nvidia TU116 619,802 180,525 3.43 7 hrs 59 mins
30 GeForce GTX 970
GM204 [GeForce GTX 970] 3494
Nvidia GM204 605,218 178,478 3.39 7 hrs 5 mins
31 Radeon RX 470/480/570/580/590
Ellesmere XT [Radeon RX 470/480/570/580/590]
AMD Ellesmere XT 539,328 171,738 3.14 8 hrs 39 mins
32 Quadro T2000 Mobile / Max-Q
TU117GLM [Quadro T2000 Mobile / Max-Q]
Nvidia TU117GLM 486,981 167,005 2.92 8 hrs 14 mins
33 GeForce GTX 960
GM206 [GeForce GTX 960] 2308
Nvidia GM206 355,763 150,575 2.36 10 hrs 9 mins
34 GeForce GTX 950
GM206 [GeForce GTX 950] 1572
Nvidia GM206 268,314 134,310 2.00 12 hrs 1 mins
35 Radeon R9 200/300 Series
Hawaii [Radeon R9 200/300 Series]
AMD Hawaii 228,921 80,000 2.86 8 hrs 23 mins
36 Radeon R9 200/300 Series
Tonga [Radeon R9 200/300 Series]
AMD Tonga 170,396 80,000 2.13 11 hrs 16 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Monday, 27 September 2021 14:58:25

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