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Research: LOGP-PREDICTION-EE-SIMULATIONS Folding Project #18499

Project #18499 overview

Project Summary AI Beta

This project explores using computer simulations to predict how well drugs dissolve in water and fat. These predictions help determine if a drug can be absorbed by the body. The researchers are testing different simulation methods and seeing if using different types of models affects the results.
Automated summary; simplified and may not be fully accurate.

Project team

Manager(s)
Prof. Vincent Voelz
Institution
Temple University

Work unit

Atoms
16,500
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 18499

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

Data as of Sunday, 02 August 2026 21:50:43

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 9 9950X 16-CORE 32 43,631 1,396,192 AMD
2 RYZEN 9 5950X 16-CORE 32 22,347 715,104 AMD
3 RYZEN 9 7900 12-CORE 24 27,867 668,808 AMD
4 RYZEN 9 7900X 12-CORE 24 26,983 647,592 AMD
5 RYZEN 7 7700 8-CORE 16 34,708 555,328 AMD
6 12TH GEN CORE I7-12700F 20 22,177 443,540 Intel
7 RYZEN 7 5700X 8-CORE 16 26,848 429,568 AMD
8 RYZEN 7 5700X3D 8-CORE 16 24,740 395,840 AMD
9 APPLE M4 PRO 14 22,508 315,112 Apple
10 RYZEN THREADRIPPER 2950X 16-CORE 32 8,669 277,408 AMD
11 RYZEN 9 3900X 12-CORE 24 11,182 268,368 AMD
12 13TH GEN CORE I5-13600K 14 17,564 245,896 Intel
13 RYZEN 7 3700X 8-CORE 16 14,180 226,880 AMD
14 XEON CPU E5-2683 V4 @ 2.10GHZ 32 7,069 226,208 Intel
15 11TH GEN CORE I7-11800H @ 2.30GHZ 16 9,672 154,752 Intel
16 XEON CPU E5-2699 V3 @ 2.30GHZ 36 4,101 147,636 Intel
17 RYZEN 7 5800H 16 8,426 134,816 AMD
18 CORE I5-9400 CPU @ 2.90GHZ 6 15,155 90,930 Intel