PROJECT #19209 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: 92,774

Core: 0xa8

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Wednesday, 30 November 2022 06:13:30

Rank
Project
Model Name
Folding@Home Identifier
Make
Brand
GPU
Model
PPD
Average
Points WU
Average
WUs Day
Average
WU Time
Average

PROJECT FOLDING PPD AVERAGES BY CPU BETA

PPDDB data as of Wednesday, 30 November 2022 06:13:30

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 42,274 1,014,576 Intel
2 RYZEN 9 7950X 16-CORE 32 23,292 745,344 AMD
3 RYZEN 7 5700G 16 33,656 538,496 AMD
4 RYZEN 9 3900 12-CORE 24 22,302 535,248 AMD
5 RYZEN 7 5800X 8-CORE 16 29,323 469,168 AMD
6 12TH GEN CORE I7-12700K 20 20,943 418,860 Intel
7 RYZEN 9 5900X 12-CORE 24 17,267 414,408 AMD
8 RYZEN 9 5950X 16-CORE 32 12,344 395,008 AMD
9 RYZEN 7 5700X 8-CORE 16 24,316 389,056 AMD
10 RYZEN 9 3900XT 12-CORE 24 16,182 388,368 AMD
11 RYZEN 7 3800X 8-CORE 16 22,378 358,048 AMD
12 CORE I9-10900X CPU @ 3.70GHZ 20 16,931 338,620 Intel
13 RYZEN 7 5800X3D 8-CORE 16 20,583 329,328 AMD
14 RYZEN 5 5600X 6-CORE 12 21,535 258,420 AMD
15 RYZEN 7 3700X 8-CORE 16 12,854 205,664 AMD
16 XEON GOLD 6128 CPU @ 3.40GHZ 12 13,244 158,928 Intel
17 RYZEN 7 PRO 4750G 16 9,395 150,320 AMD
18 CORE I5-8600K CPU @ 3.60GHZ 6 24,883 149,298 Intel
19 CORE I7-8705G CPU @ 3.10GHZ 8 17,645 141,160 Intel
20 CORE I7-7700K CPU @ 4.20GHZ 8 17,561 140,488 Intel
21 CORE I7-6700 CPU @ 3.40GHZ 8 16,080 128,640 Intel
22 RYZEN 5 1600 SIX-CORE 12 9,435 113,220 AMD
23 RYZEN 5 3600 6-CORE 12 8,721 104,652 AMD
24 XEON CPU E5-2680 V2 @ 2.80GHZ 40 2,522 100,880 Intel
25 XEON CPU E5-2680 0 @ 2.70GHZ 16 5,113 81,808 Intel
26 XEON CPU E5-1630 V3 @ 3.70GHZ 8 8,321 66,568 Intel
27 CORE I5-7400 CPU @ 3.00GHZ 4 14,270 57,080 Intel
28 CORE I5-6400 CPU @ 2.70GHZ 4 12,037 48,148 Intel
29 CORE I5-3570K CPU @ 3.40GHZ 4 10,642 42,568 Intel
30 CORE I5-6600K CPU @ 3.50GHZ 4 9,836 39,344 Intel
31 CORE I7-8700 CPU @ 3.20GHZ 12 3,261 39,132 Intel
32 CORE I5-4590 CPU @ 3.30GHZ 4 9,643 38,572 Intel
33 CORE I5-2500K CPU @ 3.30GHZ 4 8,126 32,504 Intel
34 CORE I5-8250U CPU @ 1.60GHZ 8 3,874 30,992 Intel
35 PENTIUM(R) CPU 2127U @ 1.90GHZ 2 2,979 5,958 Intel
36 XEON CPU @ 2.20GHZ 1 4,052 4,052 Intel