PROJECT #19206 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: 3,298

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
Average

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 EPYC 7V12 64-CORE 64 5,266 337,024 AMD
2 CORE I9-10900X CPU @ 3.70GHZ 20 14,803 296,060 Intel
3 11TH GEN CORE I7-11700K @ 3.60GHZ 16 14,144 226,304 Intel
4 RYZEN 7 PRO 4750G 16 13,965 223,440 AMD
5 CORE I5-4590 CPU @ 3.30GHZ 4 17,407 69,628 Intel
6 CORE I5-7400 CPU @ 3.00GHZ 4 16,184 64,736 Intel
7 CORE I5-4570 CPU @ 3.20GHZ 4 14,799 59,196 Intel
8 CORE I5-6600K CPU @ 3.50GHZ 4 14,377 57,508 Intel