Research section Research projects and references

Research: HALOGENASES Folding Project #19201

Project #19201 overview

Project Summary AI Beta

Many medicines use halogens (like fluorine). Adding them can be tricky, making harmful stuff and not always hitting the right spot. A project is using computer models to see how enzymes called halogenases add halogens. This could lead to safer and more precise medicine-making.
Automated summary; simplified and may not be fully accurate.

Project team

Manager(s)
Tanner Dean
Institution
University of Illinois

Work unit

Atoms
3,923
Core
GRO_A8
Status
Public
Source material

Official Project Description

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.

Performance data

Hardware Performance for Project 19201

Compare community-sampled Folding@Home output for the GPUs and CPUs processing this project.

Data as of Sunday, 02 August 2026 21:49:35

CPU PPD Averages Beta

Rank
Project
CPU Model Logical
Processors (LP)
PPD-PLP
AVG PPD per 1 LP
ALL LP-PPD
(Estimated)
Make
1 12TH GEN CORE I7-12700K 20 40,992 819,840 Intel
2 RYZEN 9 5900HS 16 22,856 365,696 AMD
3 RYZEN 9 3900XT 12-CORE 24 14,458 346,992 AMD
4 CORE I7-8700 CPU @ 3.20GHZ 12 28,155 337,860 Intel
5 RYZEN 7 3700X 8-CORE 16 17,565 281,040 AMD
6 XEON CPU E5-2680 0 @ 2.70GHZ 16 5,929 94,864 Intel
7 CORE I5-7400 CPU @ 3.00GHZ 4 21,506 86,024 Intel
8 CORE I7-10510U CPU @ 1.80GHZ 8 10,050 80,400 Intel
9 CORE I5-3570K CPU @ 3.40GHZ 4 14,716 58,864 Intel
10 CORE I5-5200U CPU @ 2.20GHZ 4 6,652 26,608 Intel