PROJECT #19209 RESEARCH FOR UNSPECIFIED
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: GRO_A8

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Tuesday, 16 August 2022 22:52:18

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 Tuesday, 16 August 2022 22:52:18

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 39,266 942,384 Intel
2 12TH GEN CORE I7-12700K 20 20,943 418,860 Intel
3 RYZEN 7 5700X 8-CORE 16 24,316 389,056 AMD
4 RYZEN 9 3900XT 12-CORE 24 16,182 388,368 AMD
5 RYZEN 7 3700X 8-CORE 16 23,825 381,200 AMD
6 RYZEN 7 3800X 8-CORE 16 21,659 346,544 AMD
7 CORE I9-10900X CPU @ 3.70GHZ 20 16,931 338,620 Intel
8 RYZEN 5 5600X 6-CORE 12 20,670 248,040 AMD
9 XEON GOLD 6128 CPU @ 3.40GHZ 12 13,244 158,928 Intel
10 RYZEN 5 1600 SIX-CORE 12 10,413 124,956 AMD
11 RYZEN 5 3600 6-CORE 12 8,721 104,652 AMD
12 XEON CPU E5-2680 V2 @ 2.80GHZ 40 2,522 100,880 Intel
13 XEON CPU E5-2680 0 @ 2.70GHZ 16 5,082 81,312 Intel
14 CORE I7-8700 CPU @ 3.20GHZ 12 6,707 80,484 Intel
15 CORE I5-3570K CPU @ 3.40GHZ 4 10,642 42,568 Intel