PROJECT #19203 RESEARCH FOR HALOGENASES
FOLDING PERFORMANCE PROFILE

PROJECT SUMMARY

Approximately 40 percent of drugs approved or currently in clinical testing contain halogens (F, Cl, Br, or I) as pharmaceutically active ligand substituents.

This makes the halogenation of chemical scaffolds an issue of particular interest to medicinal chemists when attempting to synthesize potential drug candidates.

Many of the current methods for halogenation are difficult to control the regioselectivity or produce toxic byproducts during the reaction.

Due to these issues; halogenases, a class of enzymes that catalyze highly regioselective halogenation of various molecules in nature, have been studied as a means to improve existing halogenation methods with less toxic byproducts and higher regioselectivity of reaction.

By utilizing Relative Binding Free Energy calculations (RBFE) across a number of common organic molecule scaffolds, our goal is to better predict the probability and site of halogenation for various common chemical scaffolds across a number of halogenases..

PROJECT INFO

Manager(s): Tanner Dean

Institution: University of Illinois

PROJECT WORK UNIT SUMMARY

Atoms: 92,697

Core: 0xa8

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Tuesday, 07 February 2023 06:14:49

Rank
Project
Model Name
Folding@Home Identifier
Make
Brand
GPU
Model
PPD
Average
Points WU
Average
WUs Day
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WU Time
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PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Tuesday, 07 February 2023 06:14:49

Rank
Project
CPU Model Logical
Processors (LP)
PPD-PLP
AVG PPD per 1 LP
ALL LP-PPD
(Estimated)
Make
1 13TH GEN CORE I5-13600K 14 72,546 1,015,644 Intel
2 13TH GEN CORE I9-13900KS 32 31,390 1,004,480 Intel
3 RYZEN 9 5900X 12-CORE 24 25,912 621,888 AMD
4 RYZEN 7 7700X 8-CORE 16 34,125 546,000 AMD
5 RYZEN 9 5950X 16-CORE 32 16,341 522,912 AMD
6 12TH GEN CORE I7-12700K 20 22,163 443,260 Intel
7 RYZEN 7 5700G 16 24,726 395,616 AMD
8 RYZEN 7 5700X 8-CORE 16 24,075 385,200 AMD
9 RYZEN 7 3800X 8-CORE 16 23,906 382,496 AMD
10 RYZEN 9 3900XT 12-CORE 24 15,007 360,168 AMD
11 12TH GEN CORE I5-12600K 16 19,291 308,656 Intel
12 RYZEN 9 3900X 12-CORE 24 12,465 299,160 AMD
13 RYZEN 5 5600X 6-CORE 12 23,569 282,828 AMD
14 CORE I7-10700K CPU @ 3.80GHZ 16 15,872 253,952 Intel
15 RYZEN 7 5800X 8-CORE 16 14,829 237,264 AMD
16 CORE I7-9700K CPU @ 3.60GHZ 8 25,561 204,488 Intel
17 CORE I7-8700 CPU @ 3.20GHZ 12 14,949 179,388 Intel
18 RYZEN 5 3500 6-CORE 6 29,620 177,720 AMD
19 RYZEN 7 3700X 8-CORE 16 10,669 170,704 AMD
20 RYZEN 5 3600X 6-CORE 12 14,052 168,624 AMD
21 XEON CPU E5-2698 V4 @ 2.20GHZ 16 9,973 159,568 Intel
22 CORE I7-8705G CPU @ 3.10GHZ 8 16,461 131,688 Intel
23 CORE I7-6700 CPU @ 3.40GHZ 8 15,623 124,984 Intel
24 RYZEN 5 1600 SIX-CORE 12 10,034 120,408 AMD
25 RYZEN 7 PRO 4750G 16 6,966 111,456 AMD
26 CORE I7-4790K CPU @ 4.00GHZ 8 13,576 108,608 Intel
27 APPLE M1 PRO 10 9,775 97,750 Apple
28 CORE I7-4770HQ CPU @ 2.20GHZ 8 8,622 68,976 Intel
29 CORE I5-4690 CPU @ 3.50GHZ 4 13,121 52,484 Intel
30 CORE I7-10510U CPU @ 1.80GHZ 8 6,386 51,088 Intel
31 CORE I5-4590 CPU @ 3.30GHZ 4 10,564 42,256 Intel
32 CORE I5-2500K CPU @ 3.30GHZ 4 8,484 33,936 Intel
33 CORE I7-7700HQ CPU @ 2.80GHZ 8 1,568 12,544 Intel
34 CORE I3-6006U CPU @ 2.00GHZ 4 2,588 10,352 Intel
35 CORE I5-2450M CPU @ 2.50GHZ 4 2,170 8,680 Intel
36 XEON CPU @ 2.20GHZ 1 3,563 3,563 Intel