PROJECT #19215 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
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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 RYZEN 9 3900 12-CORE 24 23,988 575,712 AMD
2 RYZEN 9 5950X 16-CORE 32 10,362 331,584 AMD
3 RYZEN 7 5700X 8-CORE 16 20,647 330,352 AMD
4 RYZEN 5 5600X 6-CORE 12 22,831 273,972 AMD
5 RYZEN 7 2700X EIGHT-CORE 16 10,367 165,872 AMD
6 CORE I7-5820K CPU @ 3.30GHZ 12 12,263 147,156 Intel
7 RYZEN 7 PRO 4750G 16 8,975 143,600 AMD
8 CORE I7-8705G CPU @ 3.10GHZ 8 17,500 140,000 Intel
9 RYZEN 7 1700 EIGHT-CORE 16 5,873 93,968 AMD
10 11TH GEN CORE I5-1135G7 @ 2.40GHZ 8 5,267 42,136 Intel
11 CORE I5-6600K CPU @ 3.50GHZ 4 9,583 38,332 Intel
12 CORE I5-6600 CPU @ 3.30GHZ 4 8,844 35,376 Intel
13 CORE I5-3570K CPU @ 3.40GHZ 4 7,809 31,236 Intel
14 PHENOM II X4 965 4 3,967 15,868 AMD
15 CORE I3-6006U CPU @ 2.00GHZ 4 2,709 10,836 Intel
16 CORE2 DUO CPU P7350 @ 2.00GHZ 2 2,497 4,994 Intel