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Research: DRUG-SOLUBILITY-PREDICTION Folding Project #12471

Project #12471 overview

Project Summary AI Beta

This project explores using computer simulations to predict how well drugs dissolve in water versus oil (a measure called logP). LogP is important because it affects how much of a drug reaches its target in the body. The project tests different simulation methods and looks at how choosing the right simulation tools impacts the results.
Automated summary; simplified and may not be fully accurate.

Project team

Manager(s)
Prof. Vincent Voelz
Institution
Temple University

Work unit

Atoms
18,400
Core
0xa8
Status
Public
Source material

Official Project Description

A key challenge in computational drug discovery is developing and testing methods to predict experimental partition coefficients for the relative solubility of organic molecules in aqueous vs.

non-polar media.

The logarithm of the partition coeffient, logP, is an important predictor of lipophilicity, which dictates the bioavailability of drugs.

This CPU project is testing expanded-ensemble (EE) simulations as a method for the calculation of logP and seeing if forcefield selection effects these calculations..

Performance data

Hardware Performance for Project 12471

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

Data as of Sunday, 02 August 2026 22:08:56

CPU PPD Averages Beta

Rank
Project 		CPU Model Logical
Processors (LP) 		PPD-PLP
AVG PPD per 1 LP 		ALL LP-PPD
(Estimated) 		Make
1 RYZEN THREADRIPPER 7980X 64-CORES 64 54,866 3,511,424 AMD
2 RYZEN 9 7950X3D 16-CORE 32 53,205 1,702,560 AMD
3 RYZEN 7 9700X 8-CORE 16 53,202 851,232 AMD
4 RYZEN 9 9950X 16-CORE 32 24,802 793,664 AMD
5 RYZEN 9 7900 12-CORE 24 27,158 651,792 AMD
6 RYZEN 9 5950X 16-CORE 32 19,597 627,104 AMD
7 RYZEN 7 5700X 8-CORE 16 30,496 487,936 AMD
8 RYZEN 7 5700X3D 8-CORE 16 30,068 481,088 AMD
9 13TH GEN CORE I7-13700 24 10,983 263,592 Intel
10 XEON CPU E5-2683 V4 @ 2.10GHZ 32 6,680 213,760 Intel
11 RYZEN 7 3700X 8-CORE 16 10,035 160,560 AMD
12 RYZEN 9 3900XT 12-CORE 24 6,095 146,280 AMD
13 11TH GEN CORE I7-11700F @ 2.50GHZ 16 6,725 107,600 Intel