PROJECT #19207 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: 92,779

Core: 0xa8

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Thursday, 01 December 2022 06:13:23

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 Thursday, 01 December 2022 06:13:23

Rank
Project
CPU Model Logical
Processors (LP)
PPD-PLP
AVG PPD per 1 LP
ALL LP-PPD
(Estimated)
Make
1 RYZEN 9 5900X 12-CORE 24 16,869 404,856 AMD
2 RYZEN 7 5700X 8-CORE 16 24,099 385,584 AMD
3 RYZEN 7 5700G 16 22,746 363,936 AMD
4 11TH GEN CORE I7-11700K @ 3.60GHZ 16 21,561 344,976 Intel
5 RYZEN 9 5950X 16-CORE 32 10,635 340,320 AMD
6 RYZEN 7 5800X 8-CORE 16 21,063 337,008 AMD
7 CORE I9-10900X CPU @ 3.70GHZ 20 16,727 334,540 Intel
8 RYZEN 5 5600X 6-CORE 12 20,588 247,056 AMD
9 XEON CPU E5-2667 V2 @ 3.30GHZ 32 7,427 237,664 Intel
10 APPLE M1 MAX 10 19,383 193,830 Apple
11 CORE I9-9900KS CPU @ 4.00GHZ 16 11,256 180,096 Intel
12 CORE I7-9700K CPU @ 3.60GHZ 8 22,206 177,648 Intel
13 RYZEN 5 3600 6-CORE 12 13,575 162,900 AMD
14 CORE I7-7700K CPU @ 4.20GHZ 8 19,615 156,920 Intel
15 RYZEN 7 PRO 4750G 16 9,779 156,464 AMD
16 CORE I7-8705G CPU @ 3.10GHZ 8 17,993 143,944 Intel
17 CORE I7-6700 CPU @ 3.40GHZ 8 16,097 128,776 Intel
18 CORE I7-6700K CPU @ 4.00GHZ 8 13,841 110,728 Intel
19 CORE I9-8950HK CPU @ 2.90GHZ 12 7,288 87,456 Intel
20 CORE I5-7600K CPU @ 3.80GHZ 4 17,922 71,688 Intel
21 XEON CPU E5-1630 V3 @ 3.70GHZ 8 8,075 64,600 Intel
22 CORE I5-7400 CPU @ 3.00GHZ 4 14,549 58,196 Intel
23 CORE I7-4790 CPU @ 3.60GHZ 8 7,166 57,328 Intel
24 CORE I5-4690 CPU @ 3.50GHZ 4 12,224 48,896 Intel
25 CORE I5-6400 CPU @ 2.70GHZ 4 11,879 47,516 Intel
26 CORE I5-4590 CPU @ 3.30GHZ 4 8,960 35,840 Intel
27 CORE I5-6600 CPU @ 3.30GHZ 4 8,497 33,988 Intel
28 CORE I5-3570K CPU @ 3.40GHZ 4 7,478 29,912 Intel
29 CORE I7-3667U CPU @ 2.00GHZ 4 4,026 16,104 Intel