PROJECT #18006 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: 90,984

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 5,620,740 519,648 10.82 2 hrs 13 mins
2 GeForce RTX 3080 Ti
GA102 [GeForce RTX 3080 Ti]
Nvidia GA102 5,289,256 503,023 10.51 2 hrs 17 mins
3 GeForce RTX 3080
GA102 [GeForce RTX 3080]
Nvidia GA102 4,342,931 479,785 9.05 3 hrs 39 mins
4 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 3,748,798 453,686 8.26 3 hrs 54 mins
5 Radeon RX 6900 XT
Navi 21 [Radeon RX 6900 XT]
AMD Navi 21 3,678,217 452,216 8.13 3 hrs 57 mins
6 GeForce RTX 3070 Ti
GA104 [GeForce RTX 3070 Ti]
Nvidia GA104 3,501,204 445,193 7.86 3 hrs 3 mins
7 Quadro RTX 6000/8000
TU102GL [Quadro RTX 6000/8000]
Nvidia TU102GL 2,732,952 411,208 6.65 4 hrs 37 mins
8 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 2,710,064 409,632 6.62 4 hrs 38 mins
9 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 2,699,082 409,663 6.59 4 hrs 39 mins
10 TITAN Xp
GP102 [TITAN Xp] 12150
Nvidia GP102 2,495,421 398,502 6.26 4 hrs 50 mins
11 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,443,309 396,033 6.17 4 hrs 53 mins
12 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,404,865 393,841 6.11 4 hrs 56 mins
13 RTX A4000
GA104GL [RTX A4000]
GA104GL 2,371,766 392,671 6.04 4 hrs 58 mins
14 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 2,218,365 382,676 5.80 4 hrs 8 mins
15 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 2,147,158 379,320 5.66 4 hrs 14 mins
16 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 2,110,269 377,288 5.59 4 hrs 17 mins
17 GeForce RTX 3060 Ti Lite Hash Rate
GA104 [GeForce RTX 3060 Ti Lite Hash Rate]
Nvidia GA104 2,104,950 376,661 5.59 4 hrs 18 mins
18 GeForce RTX 2070 SUPER
TU104 [GeForce RTX 2070 SUPER] 8218
Nvidia TU104 2,001,808 312,782 6.40 4 hrs 45 mins
19 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 1,985,596 369,823 5.37 4 hrs 28 mins
20 Radeon RX 6800/6800 XT / 6900 XT
Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]
AMD Navi 21 1,956,649 364,375 5.37 4 hrs 28 mins
21 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 1,841,339 359,126 5.13 5 hrs 41 mins
22 Radeon RX 6700/6700 XT / 6800M
Navi 22 [Radeon RX 6700/6700 XT / 6800M]
AMD Navi 22 1,782,424 353,762 5.04 5 hrs 46 mins
23 GeForce RTX 3060
GA106 [GeForce RTX 3060]
Nvidia GA106 1,680,874 349,438 4.81 5 hrs 59 mins
24 Radeon VII
Vega 20 [Radeon VII] 13,284
AMD Vega 20 1,600,556 344,564 4.65 5 hrs 10 mins
25 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,503,596 317,566 4.73 5 hrs 4 mins
26 Quadro P5000
GP104GL [Quadro P5000]
Nvidia GP104GL 1,414,730 330,758 4.28 6 hrs 37 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 1,320,247 321,404 4.11 6 hrs 51 mins
28 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 1,188,315 311,021 3.82 6 hrs 17 mins
29 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 1,110,809 302,958 3.67 7 hrs 33 mins
30 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,082,556 300,942 3.60 7 hrs 40 mins
31 GeForce GTX 1660
TU116 [GeForce GTX 1660]
Nvidia TU116 876,571 281,671 3.11 8 hrs 43 mins
32 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 837,866 259,943 3.22 7 hrs 27 mins
33 Radeon RX Vega 56/64
Vega 10 XL/XT [Radeon RX Vega 56/64]
AMD Vega 10 XL/XT 821,957 257,101 3.20 8 hrs 30 mins
34 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 736,587 265,791 2.77 9 hrs 40 mins
35 GeForce GTX 1060 3GB
GP106 [GeForce GTX 1060 3GB] 3935
Nvidia GP106 616,692 250,112 2.47 10 hrs 44 mins
36 P104-100
GP104 [P104-100]
Nvidia GP104 503,880 234,174 2.15 11 hrs 9 mins
37 Radeon RX 470/480/570/580/590
Ellesmere XT [Radeon RX 470/480/570/580/590]
AMD Ellesmere XT 442,607 204,400 2.17 11 hrs 5 mins
38 GeForce GTX 970
GM204 [GeForce GTX 970] 3494
Nvidia GM204 441,550 200,566 2.20 11 hrs 54 mins
39 Quadro T2000 Mobile / Max-Q
TU117GLM [Quadro T2000 Mobile / Max-Q]
Nvidia TU117GLM 436,381 222,352 1.96 12 hrs 14 mins
40 P106-100
GP106 [P106-100]
Nvidia GP106 361,529 209,816 1.72 14 hrs 56 mins
41 GeForce GTX 1650 Mobile / Max-Q
TU117M [GeForce GTX 1650 Mobile / Max-Q]
Nvidia TU117M 352,701 207,959 1.70 14 hrs 9 mins
42 GeForce GTX 960
GM206 [GeForce GTX 960] 2308
Nvidia GM206 313,996 200,295 1.57 15 hrs 19 mins
43 GeForce GTX 1650
TU116 [GeForce GTX 1650] 2984
Nvidia TU116 256,545 142,710 1.80 13 hrs 21 mins
44 GeForce GTX 1050 Mobile
GP107M [GeForce GTX 1050 Mobile]
Nvidia GP107M 187,491 130,676 1.43 17 hrs 44 mins
45 Radeon R7 250/HD 7700
R575A [Radeon R7 250/HD 7700]
AMD R575A 50,539 130,676 0.39 62 hrs 3 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