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Research: LOGP-PREDICTION-SIMULATIONS Folding Project #18498

Project #18498 overview

Project Summary AI Beta

This project looks at using computer simulations to predict how well drugs dissolve in water versus oil. This 'dissolving power' is important for how well drugs work in the body. The project also checks if different simulation settings affect these predictions.
Automated summary; simplified and may not be fully accurate.

Project team

Manager(s)
Prof. Vincent Voelz
Institution
Temple University

Work unit

Atoms
15,950
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 18498

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

Data as of Sunday, 02 August 2026 21:50:44

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 41,401 1,324,832 AMD
2 XEON W-3245 CPU @ 3.20GHZ 32 29,499 943,968 Intel
3 RYZEN THREADRIPPER 3970X 32-CORE 64 12,656 809,984 AMD
4 RYZEN 9 7900X 12-CORE 24 27,487 659,688 AMD
5 RYZEN 9 7900 12-CORE 24 26,507 636,168 AMD
6 RYZEN 7 7700 8-CORE 16 38,837 621,392 AMD
7 RYZEN 7 7800X3D 8-CORE 16 35,323 565,168 AMD
8 APPLE M4 PRO 14 39,973 559,622 Apple
9 RYZEN 9 5950X 16-CORE 32 16,661 533,152 AMD
10 RYZEN 7 5700X3D 8-CORE 16 27,937 446,992 AMD
11 12TH GEN CORE I7-12700F 20 21,644 432,880 Intel
12 RYZEN 7 5700X 8-CORE 16 26,862 429,792 AMD
13 RYZEN 7 5800X3D 8-CORE 16 25,800 412,800 AMD
14 RYZEN 9 5900X 12-CORE 24 16,939 406,536 AMD
15 RYZEN 7 5800X 8-CORE 16 24,834 397,344 AMD
16 RYZEN 9 3950X 16-CORE 32 11,904 380,928 AMD
17 13TH GEN CORE I5-13600K 14 26,283 367,962 Intel
18 RYZEN 7 5700G 16 21,157 338,512 AMD
19 RYZEN 5 5500 12 27,305 327,660 AMD
20 RYZEN 7 3800X 8-CORE 16 13,253 212,048 AMD
21 RYZEN 9 3900X 12-CORE 24 8,090 194,160 AMD
22 RYZEN 5 5600 6-CORE 12 15,688 188,256 AMD
23 RYZEN 5 5600X 6-CORE 12 12,877 154,524 AMD
24 11TH GEN CORE I7-11800H @ 2.30GHZ 16 9,168 146,688 Intel
25 RYZEN 7 3700X 8-CORE 16 9,114 145,824 AMD
26 CORE I5-9400 CPU @ 2.90GHZ 6 19,524 117,144 Intel
27 CORE I7-5820K CPU @ 3.30GHZ 12 9,185 110,220 Intel
28 11TH GEN CORE I7-11700F @ 2.50GHZ 16 6,786 108,576 Intel
29 CORE I7-8700 CPU @ 3.20GHZ 12 9,014 108,168 Intel
30 RYZEN 5 3400G 8 8,143 65,144 AMD
31 11TH GEN CORE I5-11400 @ 2.60GHZ 12 4,603 55,236 Intel
32 CORE I7-10750H CPU @ 2.60GHZ 12 4,354 52,248 Intel
33 RYZEN 5 5500U 12 4,174 50,088 AMD