PROJECT #18005 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/

PROJECT INFO

Manager(s): Rafal Wiewiora

Institution: Roivant Sciences (Silicon Therapeutics)

Project URL: roivant.com

PROJECT WORK UNIT SUMMARY

Atoms: 80,117

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Tuesday, 26 October 2021 06:56:06

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 5,423,801 485,241 11.18 2 hrs 9 mins
2 GeForce RTX 3080 Ti
GA102 [GeForce RTX 3080 Ti]
Nvidia GA102 5,303,618 482,475 10.99 2 hrs 11 mins
3 GeForce RTX 3080
GA102 [GeForce RTX 3080]
Nvidia GA102 4,234,072 451,856 9.37 3 hrs 34 mins
4 Radeon RX 6900 XT
Navi 21 [Radeon RX 6900 XT]
AMD Navi 21 3,779,725 433,750 8.71 3 hrs 45 mins
5 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 3,589,932 424,527 8.46 3 hrs 50 mins
6 GeForce RTX 3070 Ti
GA104 [GeForce RTX 3070 Ti]
Nvidia GA104 3,021,378 400,860 7.54 3 hrs 11 mins
7 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 2,883,693 396,637 7.27 3 hrs 18 mins
8 GeForce RTX 3080 Lite Hash Rate
GA102 [GeForce RTX 3080 Lite Hash Rate]
Nvidia GA102 2,739,307 358,574 7.64 3 hrs 8 mins
9 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 2,518,486 379,540 6.64 4 hrs 37 mins
10 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,453,441 374,422 6.55 4 hrs 40 mins
11 TITAN Xp
GP102 [TITAN Xp] 12150
Nvidia GP102 2,356,098 371,286 6.35 4 hrs 47 mins
12 RTX A4000
GA104GL [RTX A4000]
Nvidia GA104GL 2,251,841 366,711 6.14 4 hrs 55 mins
13 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,220,275 364,338 6.09 4 hrs 56 mins
14 Radeon RX 6800/6800 XT / 6900 XT
Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]
AMD Navi 21 2,168,641 360,002 6.02 4 hrs 59 mins
15 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,135,922 359,379 5.94 4 hrs 2 mins
16 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 2,018,026 352,938 5.72 4 hrs 12 mins
17 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 1,994,089 351,316 5.68 4 hrs 14 mins
18 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 1,966,770 350,046 5.62 4 hrs 16 mins
19 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 1,929,997 347,546 5.55 4 hrs 19 mins
20 GeForce RTX 3060 Ti Lite Hash Rate
GA104 [GeForce RTX 3060 Ti Lite Hash Rate]
Nvidia GA104 1,855,591 329,645 5.63 4 hrs 16 mins
21 GeForce RTX 3070 Mobile / Max-Q 8GB/16GB
GA104M [GeForce RTX 3070 Mobile / Max-Q 8GB/16GB]
Nvidia GA104M 1,850,586 337,324 5.49 4 hrs 22 mins
22 Radeon VII
Vega 20 [Radeon VII] 13,284
AMD Vega 20 1,771,512 338,526 5.23 5 hrs 35 mins
23 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 1,770,231 336,619 5.26 5 hrs 34 mins
24 Radeon RX 6700/6700 XT / 6800M
Navi 22 [Radeon RX 6700/6700 XT / 6800M]
AMD Navi 22 1,746,841 332,706 5.25 5 hrs 34 mins
25 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,534,156 323,167 4.75 5 hrs 3 mins
26 GeForce RTX 3060 Mobile / Max-Q
GA106M [GeForce RTX 3060 Mobile / Max-Q]
Nvidia GA106M 1,411,358 315,559 4.47 5 hrs 22 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 1,377,741 309,858 4.45 5 hrs 24 mins
28 GeForce RTX 3060
GA106 [GeForce RTX 3060]
Nvidia GA106 1,272,580 302,693 4.20 6 hrs 43 mins
29 GeForce GTX 1070 Ti
GP104 [GeForce GTX 1070 Ti] 8186
Nvidia GP104 1,259,930 302,165 4.17 6 hrs 45 mins
30 Quadro P5000
GP104GL [Quadro P5000]
Nvidia GP104GL 1,090,083 287,661 3.79 6 hrs 20 mins
31 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,057,221 282,994 3.74 6 hrs 25 mins
32 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 1,029,663 205,571 5.01 5 hrs 47 mins
33 Radeon RX Vega 56/64
Vega 10 XL/XT [Radeon RX Vega 56/64]
AMD Vega 10 XL/XT 999,044 272,894 3.66 7 hrs 33 mins
34 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 974,820 271,072 3.60 7 hrs 40 mins
35 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 730,281 228,937 3.19 8 hrs 31 mins
36 Tesla P4
GP104GL [Tesla P4] 5704
Nvidia GP104GL 637,451 240,489 2.65 9 hrs 3 mins
37 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 615,357 237,260 2.59 9 hrs 15 mins
38 Radeon R9 Fury X
Fiji XT [Radeon R9 Fury X]
AMD Fiji XT 615,346 238,114 2.58 9 hrs 17 mins
39 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 612,064 237,203 2.58 9 hrs 18 mins
40 GeForce GTX 970
GM204 [GeForce GTX 970] 3494
Nvidia GM204 557,205 229,792 2.42 10 hrs 54 mins
41 GeForce GTX 1650 SUPER
TU116 [GeForce GTX 1650 SUPER]
Nvidia TU116 509,792 210,889 2.42 10 hrs 56 mins
42 GeForce GTX 1650
TU116 [GeForce GTX 1650] 2984
Nvidia TU116 460,702 202,648 2.27 11 hrs 33 mins
43 Radeon RX 470/480/570/580/590
Ellesmere XT [Radeon RX 470/480/570/580/590]
AMD Ellesmere XT 427,206 201,424 2.12 11 hrs 19 mins
44 Quadro T2000 Mobile / Max-Q
TU117GLM [Quadro T2000 Mobile / Max-Q]
Nvidia TU117GLM 397,553 204,229 1.95 12 hrs 20 mins
45 GeForce GTX 1650 Mobile / Max-Q
TU117M [GeForce GTX 1650 Mobile / Max-Q]
Nvidia TU117M 337,028 194,520 1.73 14 hrs 51 mins
46 GeForce GTX 960
GM206 [GeForce GTX 960] 2308
Nvidia GM206 292,174 185,753 1.57 15 hrs 15 mins
47 GeForce GTX 1050 Mobile
GP107M [GeForce GTX 1050 Mobile]
Nvidia GP107M 267,705 179,566 1.49 16 hrs 6 mins
48 P106-100
GP106 [P106-100]
Nvidia GP106 218,454 149,879 1.46 16 hrs 28 mins
49 GeForce GT 1030
GP108 [GeForce GT 1030] 1127
Nvidia GP108 91,889 120,988 0.76 32 hrs 36 mins
50 Ryzen vega 8 mobile
Raven [Ryzen vega 8 mobile]
AMD Raven 69,223 120,988 0.57 42 hrs 57 mins
51 Radeon RX Vega gfx902
raven [Radeon RX Vega gfx902]
AMD raven 68,647 125,944 0.55 44 hrs 2 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Tuesday, 26 October 2021 06:56:06

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