PROJECT #19203 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: 92,697

Core: GRO_A8

Status: Public

PROJECT FOLDING PPD AVERAGES BY GPU

PPDDB data as of Sunday, 02 October 2022 12:16:25

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 Sunday, 02 October 2022 12:16:25

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 28,828 691,872 AMD
2 12TH GEN CORE I7-12700K 20 22,163 443,260 Intel
3 RYZEN 9 3900XT 12-CORE 24 17,348 416,352 AMD
4 RYZEN 7 3800X 8-CORE 16 23,906 382,496 AMD
5 RYZEN 5 5600X 6-CORE 12 23,569 282,828 AMD
6 CORE I7-8700 CPU @ 3.20GHZ 12 14,949 179,388 Intel
7 XEON CPU E5-2698 V4 @ 2.20GHZ 16 9,973 159,568 Intel
8 CORE I7-8705G CPU @ 3.10GHZ 8 18,420 147,360 Intel
9 CORE I7-6700 CPU @ 3.40GHZ 8 15,623 124,984 Intel
10 APPLE M1 PRO 10 9,775 97,750 Apple
11 CORE I7-4770HQ CPU @ 2.20GHZ 8 8,665 69,320 Intel
12 CORE I5-4690 CPU @ 3.50GHZ 4 13,316 53,264 Intel
13 CORE I7-10510U CPU @ 1.80GHZ 8 6,386 51,088 Intel
14 CORE I7-7700HQ CPU @ 2.80GHZ 8 1,568 12,544 Intel
15 CORE I3-6006U CPU @ 2.00GHZ 4 2,680 10,720 Intel
16 CORE I5-2450M CPU @ 2.50GHZ 4 2,170 8,680 Intel