PROJECT #18012 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: 80,620

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Friday, 30 July 2021 03:40:21

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 5,635,233 460,279 12.24 2 hrs 58 mins
2 GeForce RTX 3080 Ti
GA102 [GeForce RTX 3080 Ti]
Nvidia GA102 5,202,924 445,657 11.67 2 hrs 3 mins
3 GeForce RTX 3080
GA102 [GeForce RTX 3080]
Nvidia GA102 4,177,852 413,945 10.09 2 hrs 23 mins
4 GeForce RTX 3070 Ti
GA104 [GeForce RTX 3070 Ti]
Nvidia GA104 3,427,661 393,528 8.71 3 hrs 45 mins
5 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 3,333,938 388,462 8.58 3 hrs 48 mins
6 Radeon RX 6900 XT
Navi 21 [Radeon RX 6900 XT]
AMD Navi 21 3,135,812 380,569 8.24 3 hrs 55 mins
7 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 2,848,572 369,875 7.70 3 hrs 7 mins
8 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 2,527,083 356,064 7.10 3 hrs 23 mins
9 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,518,047 354,719 7.10 3 hrs 23 mins
10 TITAN Xp
GP102 [TITAN Xp] 12150
Nvidia GP102 2,422,641 351,142 6.90 3 hrs 29 mins
11 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,266,160 342,964 6.61 4 hrs 38 mins
12 RTX A4000
GA104GL [RTX A4000]
GA104GL 2,259,341 345,177 6.55 4 hrs 40 mins
13 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,157,448 337,188 6.40 4 hrs 45 mins
14 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 2,089,539 333,833 6.26 4 hrs 50 mins
15 GeForce RTX 3060 Ti Lite Hash Rate
GA104 [GeForce RTX 3060 Ti Lite Hash Rate]
Nvidia GA104 2,049,434 332,065 6.17 4 hrs 53 mins
16 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 2,040,783 331,608 6.15 4 hrs 54 mins
17 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 2,028,861 331,063 6.13 4 hrs 55 mins
18 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 1,987,812 328,802 6.05 4 hrs 58 mins
19 Quadro RTX 6000/8000
TU102GL [Quadro RTX 6000/8000]
Nvidia TU102GL 1,928,920 325,952 5.92 4 hrs 3 mins
20 Radeon RX 6800/6800 XT / 6900 XT
Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]
AMD Navi 21 1,888,016 317,745 5.94 4 hrs 2 mins
21 GeForce RTX 2070
TU106 [GeForce RTX 2070] M 6497
Nvidia TU106 1,811,866 319,536 5.67 4 hrs 14 mins
22 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 1,736,578 311,963 5.57 4 hrs 19 mins
23 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,611,405 306,793 5.25 5 hrs 34 mins
24 Radeon RX 6700/6700 XT / 6800M
Navi 22 [Radeon RX 6700/6700 XT / 6800M]
AMD Navi 22 1,587,937 292,361 5.43 4 hrs 25 mins
25 Radeon VII
Vega 20 [Radeon VII] 13,284
AMD Vega 20 1,470,193 297,638 4.94 5 hrs 52 mins
26 GeForce RTX 3060
GA106 [GeForce RTX 3060]
Nvidia GA106 1,433,534 296,994 4.83 5 hrs 58 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 1,208,396 277,676 4.35 6 hrs 31 mins
28 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 1,135,963 273,473 4.15 6 hrs 47 mins
29 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,053,224 248,524 4.24 6 hrs 40 mins
30 GeForce GTX 980 Ti
GM200 [GeForce GTX 980 Ti] 5632
Nvidia GM200 884,385 252,374 3.50 7 hrs 51 mins
31 Radeon RX Vega 56/64
Vega 10 XL/XT [Radeon RX Vega 56/64]
AMD Vega 10 XL/XT 870,906 247,183 3.52 7 hrs 49 mins
32 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 867,080 245,628 3.53 7 hrs 48 mins
33 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 862,257 249,181 3.46 7 hrs 56 mins
34 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 776,362 224,780 3.45 7 hrs 57 mins
35 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 619,089 222,861 2.78 9 hrs 38 mins
36 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 504,805 208,508 2.42 10 hrs 55 mins
37 P104-100
GP104 [P104-100]
Nvidia GP104 465,856 202,700 2.30 10 hrs 27 mins
38 Quadro T2000 Mobile / Max-Q
TU117GLM [Quadro T2000 Mobile / Max-Q]
Nvidia TU117GLM 435,512 198,646 2.19 11 hrs 57 mins
39 P106-100
GP106 [P106-100]
Nvidia GP106 360,486 186,066 1.94 12 hrs 23 mins
40 Radeon RX 470/480/570/580/590
Ellesmere XT [Radeon RX 470/480/570/580/590]
AMD Ellesmere XT 345,435 174,338 1.98 12 hrs 7 mins
41 GeForce GTX 1650 Mobile / Max-Q
TU117M [GeForce GTX 1650 Mobile / Max-Q]
Nvidia TU117M 340,152 182,359 1.87 13 hrs 52 mins
42 GeForce GTX 960
GM206 [GeForce GTX 960] 2308
Nvidia GM206 308,696 176,994 1.74 14 hrs 46 mins
43 GeForce GTX 970
GM204 [GeForce GTX 970] 3494
Nvidia GM204 290,646 126,453 2.30 10 hrs 27 mins
44 Tesla P4
GP104GL [Tesla P4] 5704
Nvidia GP104GL 270,683 169,177 1.60 15 hrs 0 mins
45 Radeon R9 Fury X
Fiji XT [Radeon R9 Fury X]
AMD Fiji XT 268,598 169,078 1.59 15 hrs 6 mins
46 GeForce GTX 1050 Ti Mobile
GP107M [GeForce GTX 1050 Ti Mobile]
Nvidia GP107M 232,183 160,857 1.44 17 hrs 38 mins
47 Radeon R9 200 Series
Hawaii [Radeon R9 200 Series]
AMD Hawaii 131,578 109,642 1.20 20 hrs 60 mins
48 Radeon R7/R6 360 Series
Bonaire [Radeon R7/R6 360 Series]
AMD Bonaire 76,211 109,642 0.70 35 hrs 32 mins
49 Radeon RX Vega gfx902
raven [Radeon RX Vega gfx902]
AMD raven 68,958 114,478 0.60 40 hrs 51 mins
50 GeForce GT 1030
GP108 [GeForce GT 1030] 1127
Nvidia GP108 63,579 109,642 0.58 41 hrs 23 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Friday, 30 July 2021 03:40:21

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