Research section Research projects and references

Research: HALOGENASE-DIRECTED-DRUG-DESIGN Folding Project #19221

Project #19221 overview

Project Summary AI Beta

Many medicines use halogens (like fluorine). Adding these can be tricky, making unwanted byproducts. A project relates to using enzymes called halogenases which add halogens very precisely. By studying how these enzymes work, we hope to predict where they'll add halogens on different molecules.
Automated summary; simplified and may not be fully accurate.

Project team

Manager(s)
Tanner Dean
Institution
University of Illinois

Work unit

Atoms
60,771
Core
0xa8
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 19221

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

Data as of Sunday, 02 August 2026 21:49:18

CPU PPD Averages Beta

Rank
Project
CPU Model Logical
Processors (LP)
PPD-PLP
AVG PPD per 1 LP
ALL LP-PPD
(Estimated)
Make
1 APPLE M1 8 10,016 80,128 Apple