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Research: DRUG-DISCOVERY-SIMULATIONS Folding Project #18496

Project #18496 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 easily drugs enter the body. The project tests different simulation methods and looks at how the choice of simulation settings impacts these predictions.
Automated summary; simplified and may not be fully accurate.

Project team

Manager(s)
Prof. Vincent Voelz
Institution
Temple University

Work unit

Atoms
8,100
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 18496

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

Data as of Sunday, 02 August 2026 21:50:46

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 37,505 1,200,160 AMD
2 APPLE M4 PRO 14 72,615 1,016,610 Apple
3 12TH GEN CORE I5-12400F 12 65,694 788,328 Intel
4 RYZEN 7 5800X3D 8-CORE 16 45,519 728,304 AMD
5 RYZEN 9 5950X 16-CORE 32 21,391 684,512 AMD
6 RYZEN 9 7900X 12-CORE 24 28,169 676,056 AMD
7 RYZEN 9 7900 12-CORE 24 27,823 667,752 AMD
8 RYZEN 7 7700 8-CORE 16 40,792 652,672 AMD
9 RYZEN 7 7800X3D 8-CORE 16 34,675 554,800 AMD
10 RYZEN 9 7950X3D 16-CORE 32 15,614 499,648 AMD
11 RYZEN 7 5700X 8-CORE 16 25,258 404,128 AMD
12 12TH GEN CORE I7-12700F 20 20,151 403,020 Intel
13 RYZEN 7 8845HS W/ RADEON(TM) 780M GRAPHICS 16 21,907 350,512 AMD
14 RYZEN 7 5700G 16 21,482 343,712 AMD
15 RYZEN 9 5900X 12-CORE 24 14,069 337,656 AMD
16 13TH GEN CORE I5-13600K 14 22,011 308,154 Intel
17 RYZEN 7 7700X 8-CORE 16 18,425 294,800 AMD
18 RYZEN 5 5600 6-CORE 12 20,823 249,876 AMD
19 RYZEN 9 3900X 12-CORE 24 9,854 236,496 AMD
20 RYZEN THREADRIPPER 2950X 16-CORE 32 6,909 221,088 AMD
21 CORE I7-6900K CPU @ 3.20GHZ 16 13,226 211,616 Intel
22 CORE I7-10700K CPU @ 3.80GHZ 16 12,618 201,888 Intel
23 XEON CPU E5-2680 V2 @ 2.80GHZ 40 5,035 201,400 Intel
24 RYZEN 7 5800H 16 12,051 192,816 AMD
25 RYZEN 5 5600X 6-CORE 12 14,587 175,044 AMD
26 RYZEN 7 3700X 8-CORE 16 10,137 162,192 AMD
27 CORE I7-5820K CPU @ 3.30GHZ 12 10,478 125,736 Intel
28 CORE I7-8700 CPU @ 3.20GHZ 12 10,415 124,980 Intel
29 11TH GEN CORE I7-11700F @ 2.50GHZ 16 6,787 108,592 Intel
30 RYZEN 5 5500U 12 5,922 71,064 AMD
31 11TH GEN CORE I7-11800H @ 2.30GHZ 16 4,344 69,504 Intel
32 11TH GEN CORE I5-11400 @ 2.60GHZ 12 5,113 61,356 Intel
33 RYZEN 5 3400G 8 7,621 60,968 AMD
34 12TH GEN CORE I5-12600K 16 2,201 35,216 Intel