PROJECT #19213 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: 92,776

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 RYZEN 7 5800X 8-CORE 16 22,887 366,192 AMD
2 CORE I9-10900X CPU @ 3.70GHZ 20 17,236 344,720 Intel
3 11TH GEN CORE I7-11700K @ 3.60GHZ 16 20,724 331,584 Intel
4 XEON CPU E5-2680 V2 @ 2.80GHZ 40 4,803 192,120 Intel
5 CORE I9-9900KS CPU @ 4.00GHZ 16 12,001 192,016 Intel
6 CORE I5-7400 CPU @ 3.00GHZ 4 14,431 57,724 Intel
7 CORE I7-4770HQ CPU @ 2.20GHZ 8 6,483 51,864 Intel
8 CORE I5-4690 CPU @ 3.50GHZ 4 12,500 50,000 Intel
9 CORE I5-4590 CPU @ 3.30GHZ 4 10,401 41,604 Intel
10 CORE I5-3570K CPU @ 3.40GHZ 4 7,004 28,016 Intel