PROJECT #18008 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: 84,624

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Friday, 23 July 2021 12:13:38

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 5,627,678 486,876 11.56 2 hrs 5 mins
2 GeForce RTX 3080 Ti
GA102 [GeForce RTX 3080 Ti]
Nvidia GA102 4,704,995 421,071 11.17 2 hrs 9 mins
3 GeForce RTX 3080
GA102 [GeForce RTX 3080]
Nvidia GA102 4,352,707 447,789 9.72 2 hrs 28 mins
4 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 3,449,485 412,639 8.36 3 hrs 52 mins
5 Radeon RX 6900 XT
Navi 21 [Radeon RX 6900 XT]
AMD Navi 21 3,374,462 411,379 8.20 3 hrs 56 mins
6 GeForce RTX 3070 Ti
GA104 [GeForce RTX 3070 Ti]
Nvidia GA104 3,275,270 407,115 8.05 3 hrs 59 mins
7 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 3,033,885 396,708 7.65 3 hrs 8 mins
8 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 2,634,791 379,378 6.95 3 hrs 27 mins
9 TITAN Xp
GP102 [TITAN Xp] 12150
Nvidia GP102 2,511,236 373,472 6.72 4 hrs 34 mins
10 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,488,756 371,832 6.69 4 hrs 35 mins
11 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,323,257 362,740 6.40 4 hrs 45 mins
12 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,283,868 362,065 6.31 4 hrs 48 mins
13 GeForce RTX 3060 Ti Lite Hash Rate
GA104 [GeForce RTX 3060 Ti Lite Hash Rate]
Nvidia GA104 2,054,216 348,710 5.89 4 hrs 4 mins
14 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 2,044,079 348,929 5.86 4 hrs 6 mins
15 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 2,035,908 348,773 5.84 4 hrs 7 mins
16 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 2,034,977 348,321 5.84 4 hrs 6 mins
17 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 2,010,887 347,335 5.79 4 hrs 9 mins
18 Radeon RX 6800/6800 XT / 6900 XT
Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]
AMD Navi 21 1,943,805 342,452 5.68 4 hrs 14 mins
19 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 1,812,580 333,038 5.44 4 hrs 25 mins
20 Radeon RX 6700/6700 XT / 6800M
Navi 22 [Radeon RX 6700/6700 XT / 6800M]
AMD Navi 22 1,569,485 315,667 4.97 5 hrs 50 mins
21 GeForce RTX 3070 Mobile / Max-Q 8GB/16GB
GA104M [GeForce RTX 3070 Mobile / Max-Q 8GB/16GB]
Nvidia GA104M 1,480,150 309,695 4.78 5 hrs 1 mins
22 Radeon VII
Vega 20 [Radeon VII] 13,284
AMD Vega 20 1,459,389 311,564 4.68 5 hrs 7 mins
23 GeForce RTX 3060
GA106 [GeForce RTX 3060]
Nvidia GA106 1,430,320 307,078 4.66 5 hrs 9 mins
24 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,377,731 304,301 4.53 5 hrs 18 mins
25 Quadro P5000
GP104GL [Quadro P5000]
Nvidia GP104GL 1,365,853 305,104 4.48 5 hrs 22 mins
26 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,194,575 291,943 4.09 6 hrs 52 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 1,157,407 287,174 4.03 6 hrs 57 mins
28 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 985,651 236,762 4.16 6 hrs 46 mins
29 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 947,181 255,435 3.71 6 hrs 28 mins
30 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 814,017 230,280 3.53 7 hrs 47 mins
31 Radeon RX Vega 56/64
Vega 10 XL/XT [Radeon RX Vega 56/64]
AMD Vega 10 XL/XT 674,988 207,782 3.25 7 hrs 23 mins
32 GeForce GTX 1650 SUPER
TU116 [GeForce GTX 1650 SUPER]
Nvidia TU116 611,640 233,612 2.62 9 hrs 10 mins
33 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 592,777 226,162 2.62 9 hrs 9 mins
34 GeForce GTX 970
GM204 [GeForce GTX 970] 3494
Nvidia GM204 569,683 227,147 2.51 10 hrs 34 mins
35 Radeon RX 470/480/570/580/590
Ellesmere XT [Radeon RX 470/480/570/580/590]
AMD Ellesmere XT 446,504 199,932 2.23 11 hrs 45 mins
36 GeForce GTX 1650 Mobile / Max-Q
TU117M [GeForce GTX 1650 Mobile / Max-Q]
Nvidia TU117M 322,516 188,667 1.71 14 hrs 2 mins
37 GeForce GTX 960
GM206 [GeForce GTX 960] 2308
Nvidia GM206 305,971 185,406 1.65 15 hrs 33 mins
38 GeForce GTX 1050 Mobile
GP107M [GeForce GTX 1050 Mobile]
Nvidia GP107M 246,194 162,301 1.52 16 hrs 49 mins
39 GeForce GT 1030
GP108 [GeForce GT 1030] 1127
Nvidia GP108 107,531 120,641 0.89 27 hrs 56 mins
40 Radeon R7 250/HD 7700
R575A [Radeon R7 250/HD 7700]
AMD R575A 52,949 118,154 0.45 54 hrs 33 mins
41 Radeon RX Vega gfx902
raven [Radeon RX Vega gfx902]
AMD raven 28,156 118,154 0.24 101 hrs 43 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Friday, 23 July 2021 12:13:38

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