PROJECT #18007 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: 90,996
Core: OPENMM_22
Status: Public
PROJECT FOLDING PPD AVERAGES BY GPU
PPDDB data as of Tuesday, 07 February 2023 12:14:55
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 | 5,746,275 | 519,207 | 11.07 | 2 hrs 10 mins |
2 | GeForce RTX 3080 Ti GA102 [GeForce RTX 3080 Ti] |
Nvidia | GA102 | 5,297,476 | 501,309 | 10.57 | 2 hrs 16 mins |
3 | GeForce RTX 3080 GA102 [GeForce RTX 3080] |
Nvidia | GA102 | 4,250,393 | 472,676 | 8.99 | 3 hrs 40 mins |
4 | Radeon RX 6900 XT Navi 21 [Radeon RX 6900 XT] |
AMD | Navi 21 | 3,616,957 | 447,093 | 8.09 | 3 hrs 58 mins |
5 | GeForce RTX 3070 Ti GA104 [GeForce RTX 3070 Ti] |
Nvidia | GA104 | 3,610,181 | 446,432 | 8.09 | 3 hrs 58 mins |
6 | GeForce RTX 2080 Ti Rev. A TU102 [GeForce RTX 2080 Ti Rev. A] M 13448 |
Nvidia | TU102 | 3,451,350 | 438,887 | 7.86 | 3 hrs 3 mins |
7 | GeForce RTX 2080 Ti TU102 [GeForce RTX 2080 Ti] M 13448 |
Nvidia | TU102 | 3,419,737 | 438,245 | 7.80 | 3 hrs 5 mins |
8 | GeForce RTX 3070 GA104 [GeForce RTX 3070] |
Nvidia | GA104 | 2,630,397 | 402,238 | 6.54 | 4 hrs 40 mins |
9 | RTX A4000 GA104GL [RTX A4000] |
Nvidia | GA104GL | 2,578,736 | 400,790 | 6.43 | 4 hrs 44 mins |
10 | TITAN Xp GP102 [TITAN Xp] 12150 |
Nvidia | GP102 | 2,548,294 | 398,248 | 6.40 | 4 hrs 45 mins |
11 | GeForce RTX 2080 Super TU104 [GeForce RTX 2080 SUPER] |
Nvidia | TU104 | 2,387,359 | 390,057 | 6.12 | 4 hrs 55 mins |
12 | GeForce GTX 1080 Ti GP102 [GeForce GTX 1080 Ti] 11380 |
Nvidia | GP102 | 2,287,157 | 384,233 | 5.95 | 4 hrs 2 mins |
13 | GeForce RTX 2080 Rev. A TU104 [GeForce RTX 2080 Rev. A] 10068 |
Nvidia | TU104 | 2,219,968 | 380,199 | 5.84 | 4 hrs 7 mins |
14 | GeForce RTX 3060 Ti Lite Hash Rate GA104 [GeForce RTX 3060 Ti Lite Hash Rate] |
Nvidia | GA104 | 2,115,902 | 374,763 | 5.65 | 4 hrs 15 mins |
15 | GeForce RTX 3060 Ti GA104 [GeForce RTX 3060 Ti] |
Nvidia | GA104 | 2,113,762 | 374,270 | 5.65 | 4 hrs 15 mins |
16 | GeForce RTX 2080 TU104 [GeForce RTX 2080] |
Nvidia | TU104 | 2,080,801 | 372,634 | 5.58 | 4 hrs 18 mins |
17 | GeForce RTX 2070 Rev. A TU106 [GeForce RTX 2070 Rev. A] M 7465 |
Nvidia | TU106 | 2,039,913 | 370,046 | 5.51 | 4 hrs 21 mins |
18 | Radeon RX 6800/6800 XT / 6900 XT Navi 21 [Radeon RX 6800/6800 XT / 6900 XT] |
AMD | Navi 21 | 2,027,596 | 366,449 | 5.53 | 4 hrs 20 mins |
19 | GeForce RTX 2060 Super TU106 [GeForce RTX 2060 SUPER] |
Nvidia | TU106 | 1,844,936 | 356,955 | 5.17 | 5 hrs 39 mins |
20 | GeForce RTX 3070 Mobile / Max-Q 8GB/16GB GA104M [GeForce RTX 3070 Mobile / Max-Q 8GB/16GB] |
Nvidia | GA104M | 1,807,496 | 356,312 | 5.07 | 5 hrs 44 mins |
21 | GeForce RTX 3060 Mobile / Max-Q GA106M [GeForce RTX 3060 Mobile / Max-Q] |
Nvidia | GA106M | 1,664,357 | 345,386 | 4.82 | 5 hrs 59 mins |
22 | Tesla P40 GP102GL [Tesla P40] 11760 |
Nvidia | GP102GL | 1,643,761 | 343,848 | 4.78 | 5 hrs 1 mins |
23 | Radeon RX 6700/6700 XT / 6800M Navi 22 [Radeon RX 6700/6700 XT / 6800M] |
AMD | Navi 22 | 1,596,936 | 335,483 | 4.76 | 5 hrs 3 mins |
24 | Radeon VII Vega 20 [Radeon VII] 13,284 |
AMD | Vega 20 | 1,589,701 | 340,869 | 4.66 | 5 hrs 9 mins |
25 | GeForce RTX 2060 TU106 [Geforce RTX 2060] |
Nvidia | TU106 | 1,464,857 | 330,088 | 4.44 | 5 hrs 24 mins |
26 | Radeon RX 5600 OEM/5600 XT/5700/5700 XT Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT] |
AMD | Navi 10 | 1,291,491 | 317,042 | 4.07 | 6 hrs 53 mins |
27 | GeForce GTX 1070 GP104 [GeForce GTX 1070] 6463 |
Nvidia | GP104 | 1,035,424 | 294,025 | 3.52 | 7 hrs 49 mins |
28 | Quadro P5000 GP104GL [Quadro P5000] |
Nvidia | GP104GL | 1,034,821 | 274,276 | 3.77 | 6 hrs 22 mins |
29 | GeForce GTX 1660 SUPER TU116 [GeForce GTX 1660 SUPER] |
Nvidia | TU116 | 978,964 | 286,707 | 3.41 | 7 hrs 2 mins |
30 | GeForce GTX 1080 GP104 [GeForce GTX 1080] 8873 |
Nvidia | GP104 | 880,892 | 263,414 | 3.34 | 7 hrs 11 mins |
31 | GeForce GTX 1660 TU116 [GeForce GTX 1660] |
Nvidia | TU116 | 869,847 | 278,616 | 3.12 | 8 hrs 41 mins |
32 | Radeon RX Vega 56/64 Vega 10 XL/XT [Radeon RX Vega 56/64] |
AMD | Vega 10 XL/XT | 863,434 | 257,391 | 3.35 | 7 hrs 9 mins |
33 | Tesla P4 GP104GL [Tesla P4] 5704 |
Nvidia | GP104GL | 703,881 | 258,233 | 2.73 | 9 hrs 48 mins |
34 | GeForce GTX 1060 6GB GP106 [GeForce GTX 1060 6GB] 4372 |
Nvidia | GP106 | 629,702 | 249,742 | 2.52 | 10 hrs 31 mins |
35 | GeForce GTX 1650 SUPER TU116 [GeForce GTX 1650 SUPER] |
Nvidia | TU116 | 588,067 | 244,611 | 2.40 | 10 hrs 59 mins |
36 | Radeon R9 Fury X Fiji XT [Radeon R9 Fury X] |
AMD | Fiji XT | 549,352 | 242,860 | 2.26 | 11 hrs 37 mins |
37 | GeForce GTX 1060 3GB GP106 [GeForce GTX 1060 3GB] 3935 |
Nvidia | GP106 | 520,308 | 235,062 | 2.21 | 11 hrs 51 mins |
38 | P104-100 GP104 [P104-100] |
Nvidia | GP104 | 495,744 | 230,958 | 2.15 | 11 hrs 11 mins |
39 | GeForce GTX 970 GM204 [GeForce GTX 970] 3494 |
Nvidia | GM204 | 495,239 | 222,728 | 2.22 | 11 hrs 48 mins |
40 | Quadro T2000 Mobile / Max-Q TU117GLM [Quadro T2000 Mobile / Max-Q] |
Nvidia | TU117GLM | 446,095 | 223,489 | 2.00 | 12 hrs 1 mins |
41 | Radeon RX 470/480/570/580/590 Ellesmere XT [Radeon RX 470/480/570/580/590] |
AMD | Ellesmere XT | 445,693 | 220,790 | 2.02 | 12 hrs 53 mins |
42 | GeForce GTX 1650 Mobile / Max-Q TU117M [GeForce GTX 1650 Mobile / Max-Q] |
Nvidia | TU117M | 360,464 | 208,308 | 1.73 | 14 hrs 52 mins |
43 | P106-100 GP106 [P106-100] |
Nvidia | GP106 | 354,172 | 206,447 | 1.72 | 14 hrs 59 mins |
44 | GeForce GTX 960 GM206 [GeForce GTX 960] 2308 |
Nvidia | GM206 | 308,597 | 197,097 | 1.57 | 15 hrs 20 mins |
45 | GeForce GTX 950 GM206 [GeForce GTX 950] 1572 |
Nvidia | GM206 | 238,378 | 181,322 | 1.31 | 18 hrs 15 mins |
46 | Radeon RX Vega gfx902 raven [Radeon RX Vega gfx902] |
AMD | raven | 196,802 | 129,151 | 1.52 | 16 hrs 45 mins |
47 | Radeon RX Vega M XL [Radeon RX Vega M XL] |
AMD | Vega | 137,084 | 129,151 | 1.06 | 23 hrs 37 mins |
48 | Ryzen vega 8 mobile Raven [Ryzen vega 8 mobile] |
AMD | Raven | 78,707 | 129,151 | 0.61 | 39 hrs 23 mins |
PROJECT FOLDING PPD AVERAGES BY CPU BETA
PPDDB data as of Tuesday, 07 February 2023 12:14:55
Rank Project |
CPU Model |
Logical Processors (LP) |
PPD-PLP AVG PPD per 1 LP |
ALL LP-PPD (Estimated) |
Make |
---|