PROJECT #19213 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: 92,776

Core: 0xa8

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Thursday, 01 December 2022 06:13:22

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Project
Model Name
Folding@Home Identifier
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GPU
Model
PPD
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PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Thursday, 01 December 2022 06:13:22

Rank
Project
CPU Model Logical
Processors (LP)
PPD-PLP
AVG PPD per 1 LP
ALL LP-PPD
(Estimated)
Make
1 12TH GEN CORE I9-12900K 24 45,902 1,101,648 Intel
2 RYZEN 9 3950X 16-CORE 32 18,758 600,256 AMD
3 RYZEN 9 5950X 16-CORE 32 15,699 502,368 AMD
4 RYZEN 9 5900X 12-CORE 24 16,185 388,440 AMD
5 RYZEN 7 5800X 8-CORE 16 22,887 366,192 AMD
6 CORE I9-10900X CPU @ 3.70GHZ 20 17,236 344,720 Intel
7 RYZEN 7 5700X 8-CORE 16 21,472 343,552 AMD
8 11TH GEN CORE I7-11700K @ 3.60GHZ 16 21,198 339,168 Intel
9 RYZEN 5 3600 6-CORE 12 18,087 217,044 AMD
10 XEON CPU E5-2680 V2 @ 2.80GHZ 40 4,803 192,120 Intel
11 CORE I9-9900KS CPU @ 4.00GHZ 16 12,001 192,016 Intel
12 RYZEN 5 5600G 12 15,668 188,016 AMD
13 12TH GEN CORE I3-12100F 8 22,739 181,912 Intel
14 RYZEN 7 3800X 8-CORE 16 9,659 154,544 AMD
15 CORE I7-8705G CPU @ 3.10GHZ 8 18,137 145,096 Intel
16 CORE I7-7700K CPU @ 4.20GHZ 8 15,967 127,736 Intel
17 RYZEN 5 5600X 6-CORE 12 10,172 122,064 AMD
18 CORE I7-6700 CPU @ 3.40GHZ 8 14,828 118,624 Intel
19 RYZEN 5 2600 SIX-CORE 12 8,810 105,720 AMD
20 CORE I5-7400 CPU @ 3.00GHZ 4 14,431 57,724 Intel
21 RYZEN 7 5800HS 16 3,478 55,648 AMD
22 CORE I7-4770HQ CPU @ 2.20GHZ 8 6,483 51,864 Intel
23 CORE I5-4690 CPU @ 3.50GHZ 4 12,500 50,000 Intel
24 CORE I5-4590 CPU @ 3.30GHZ 4 10,338 41,352 Intel
25 CORE I5-6600K CPU @ 3.50GHZ 4 9,856 39,424 Intel
26 CORE I5-3570K CPU @ 3.40GHZ 4 7,023 28,092 Intel
27 XEON CPU E5-2697 V2 @ 2.70GHZ 24 776 18,624 Intel
28 XEON CPU @ 2.20GHZ 1 4,102 4,102 Intel