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Research: DRUG-LOGP-PREDICTION Folding Project #12472

Project #12472 overview

Project Summary AI Beta

This project looks at using computer simulations to predict how well drugs dissolve in the body. It tests different simulation methods and sees if the chosen model affects the results. This is important because a drug's ability to dissolve determines how well it works.
Automated summary; simplified and may not be fully accurate.

Project team

Manager(s)
Prof. Vincent Voelz
Institution
Temple University

Work unit

Atoms
17,600
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 12472

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

Data as of Sunday, 02 August 2026 22:08:55

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 54,850 3,510,400 AMD
2 RYZEN 9 9950X3D 16-CORE 32 45,829 1,466,528 AMD
3 RYZEN 9 9950X 16-CORE 32 28,246 903,872 AMD
4 RYZEN 9 5950X 16-CORE 32 18,522 592,704 AMD
5 RYZEN 9 7900 12-CORE 24 20,315 487,560 AMD
6 12TH GEN CORE I9-12900K 24 20,068 481,632 Intel
7 RYZEN 7 5700X 8-CORE 16 29,667 474,672 AMD
8 RYZEN 7 5700X3D 8-CORE 16 26,896 430,336 AMD
9 RYZEN 7 5700G 16 17,081 273,296 AMD
10 RYZEN 7 3700X 8-CORE 16 15,155 242,480 AMD
11 RYZEN 9 3900X 12-CORE 24 9,239 221,736 AMD
12 RYZEN 9 3900XT 12-CORE 24 6,712 161,088 AMD
13 11TH GEN CORE I7-11700F @ 2.50GHZ 16 6,808 108,928 Intel