PROJECT #18010 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: 119,082

Core: OPENMM_22

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Friday, 23 July 2021 15:14:08

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 6,096,065 732,264 8.32 3 hrs 53 mins
2 GeForce RTX 3080 Ti
GA102 [GeForce RTX 3080 Ti]
Nvidia GA102 5,843,966 720,686 8.11 3 hrs 58 mins
3 GeForce RTX 3080
GA102 [GeForce RTX 3080]
Nvidia GA102 4,632,509 667,491 6.94 3 hrs 27 mins
4 Radeon RX 6900 XT
Navi 21 [Radeon RX 6900 XT]
AMD Navi 21 4,099,800 645,273 6.35 4 hrs 47 mins
5 GeForce RTX 3070 Ti
GA104 [GeForce RTX 3070 Ti]
Nvidia GA104 3,886,654 633,403 6.14 4 hrs 55 mins
6 GeForce RTX 2080 Ti Rev. A
TU102 [GeForce RTX 2080 Ti Rev. A] M 13448
Nvidia TU102 3,709,987 621,987 5.96 4 hrs 1 mins
7 GeForce RTX 2080 Ti
TU102 [GeForce RTX 2080 Ti] M 13448
Nvidia TU102 2,899,233 575,286 5.04 5 hrs 46 mins
8 GeForce RTX 3070
GA104 [GeForce RTX 3070]
Nvidia GA104 2,846,693 571,188 4.98 5 hrs 49 mins
9 GeForce RTX 2080 Super
TU104 [GeForce RTX 2080 SUPER]
Nvidia TU104 2,516,858 549,128 4.58 5 hrs 14 mins
10 TITAN Xp
GP102 [TITAN Xp] 12150
Nvidia GP102 2,447,068 543,525 4.50 5 hrs 20 mins
11 GeForce RTX 2080 Rev. A
TU104 [GeForce RTX 2080 Rev. A] 10068
Nvidia TU104 2,244,214 527,843 4.25 6 hrs 39 mins
12 Radeon RX 6800/6800 XT / 6900 XT
Navi 21 [Radeon RX 6800/6800 XT / 6900 XT]
AMD Navi 21 2,196,763 519,310 4.23 6 hrs 40 mins
13 GeForce RTX 2070 Rev. A
TU106 [GeForce RTX 2070 Rev. A] M 7465
Nvidia TU106 2,177,559 522,334 4.17 6 hrs 45 mins
14 GeForce GTX 1080 Ti
GP102 [GeForce GTX 1080 Ti] 11380
Nvidia GP102 2,164,766 521,596 4.15 6 hrs 47 mins
15 GeForce RTX 3060 Ti
GA104 [GeForce RTX 3060 Ti]
Nvidia GA104 2,164,335 521,754 4.15 6 hrs 47 mins
16 GeForce RTX 2080
TU104 [GeForce RTX 2080]
Nvidia TU104 2,139,145 519,846 4.11 6 hrs 50 mins
17 GeForce RTX 3060 Ti Lite Hash Rate
GA104 [GeForce RTX 3060 Ti Lite Hash Rate]
Nvidia GA104 2,033,191 508,700 4.00 6 hrs 0 mins
18 GeForce RTX 2060 Super
TU106 [GeForce RTX 2060 SUPER]
Nvidia TU106 1,958,779 501,776 3.90 6 hrs 9 mins
19 GeForce RTX 3060 Lite Hash Rate
GA106 [GeForce RTX 3060 Lite Hash Rate]
Nvidia GA106 1,927,059 502,037 3.84 6 hrs 15 mins
20 Radeon VII
Vega 20 [Radeon VII] 13,284
AMD Vega 20 1,805,103 491,018 3.68 7 hrs 32 mins
21 Radeon RX 6700/6700 XT / 6800M
Navi 22 [Radeon RX 6700/6700 XT / 6800M]
AMD Navi 22 1,765,551 473,683 3.73 6 hrs 26 mins
22 GeForce RTX 2060
TU106 [Geforce RTX 2060]
Nvidia TU106 1,729,992 484,265 3.57 7 hrs 43 mins
23 GeForce RTX 2060 Mobile
TU106M [GeForce RTX 2060 Mobile]
Nvidia TU106M 1,342,404 445,914 3.01 8 hrs 58 mins
24 Radeon RX 5600 OEM/5600 XT/5700/5700 XT
Navi 10 [Radeon RX 5600 OEM/5600 XT/5700/5700 XT]
AMD Navi 10 1,306,005 437,852 2.98 8 hrs 3 mins
25 GeForce GTX 1070
GP104 [GeForce GTX 1070] 6463
Nvidia GP104 1,097,193 414,513 2.65 9 hrs 4 mins
26 Quadro P5000
GP104GL [Quadro P5000]
Nvidia GP104GL 986,337 327,012 3.02 8 hrs 57 mins
27 GeForce GTX 1660 SUPER
TU116 [GeForce GTX 1660 SUPER]
Nvidia TU116 966,806 387,679 2.49 10 hrs 37 mins
28 Radeon RX Vega 56/64
Vega 10 XL/XT [Radeon RX Vega 56/64]
AMD Vega 10 XL/XT 868,062 379,817 2.29 11 hrs 30 mins
29 GeForce GTX 1060 6GB
GP106 [GeForce GTX 1060 6GB] 4372
Nvidia GP106 665,066 352,130 1.89 13 hrs 42 mins
30 P104-100
GP104 [P104-100]
Nvidia GP104 606,313 341,692 1.77 14 hrs 32 mins
31 GeForce GTX 970
GM204 [GeForce GTX 970] 3494
Nvidia GM204 559,836 332,499 1.68 14 hrs 15 mins
32 GeForce GTX 1650 SUPER
TU116 [GeForce GTX 1650 SUPER]
Nvidia TU116 557,027 331,785 1.68 14 hrs 18 mins
33 Radeon RX 470/480/570/580/590
Ellesmere XT [Radeon RX 470/480/570/580/590]
AMD Ellesmere XT 462,232 311,883 1.48 16 hrs 12 mins
34 GeForce GTX 1080
GP104 [GeForce GTX 1080] 8873
Nvidia GP104 419,881 279,621 1.50 16 hrs 59 mins
35 GeForce GTX 1650 Mobile / Max-Q
TU117M [GeForce GTX 1650 Mobile / Max-Q]
Nvidia TU117M 401,982 296,996 1.35 18 hrs 44 mins
36 Quadro T2000 Mobile / Max-Q
TU117GLM [Quadro T2000 Mobile / Max-Q]
Nvidia TU117GLM 363,097 257,568 1.41 17 hrs 1 mins
37 P106-100
GP106 [P106-100]
Nvidia GP106 300,027 209,848 1.43 17 hrs 47 mins
38 GeForce GTX 960
GM206 [GeForce GTX 960] 2308
Nvidia GM206 288,733 266,979 1.08 22 hrs 12 mins
39 GeForce GT 1030
GP108 [GeForce GT 1030] 1127
Nvidia GP108 124,430 209,848 0.59 40 hrs 29 mins
40 Radeon R7 250/HD 7700
R575A [Radeon R7 250/HD 7700]
AMD R575A 57,972 209,848 0.28 87 hrs 53 mins
41 Radeon APU A4-6000 R2
Mullins [Radeon APU A4-6000 R2]
AMD Mullins 52,494 209,848 0.25 96 hrs 56 mins

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Friday, 23 July 2021 15:14:08

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