PROJECT #18466 RESEARCH FOR UNSPECIFIED
FOLDING PERFORMANCE PROFILE
PROJECT SUMMARY
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 aquoeus vs/ non-polar media.
The logarithm of the partition coeffient, logP, is an important predictor of lipophilicity, which dictates the bioavailability of drugs.
These CPU projects are expanded-ensemble (EE) simulations designed to predict water/toluene partition coefficients of small-molecule drugs as part of the recent SAMPL9 logP challenge.
PROJECT INFO
Manager(s): Prof. Vincent Voelz
Institution: Temple University
PROJECT WORK UNIT SUMMARY
Atoms: 14,398
Core: 0xa8
Status: Public
PROJECT FOLDING PPD AVERAGES BY GPU
PPDDB data as of Saturday, 28 January 2023 00:14:36
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Rank Project |
Model Name Folding@Home Identifier |
Make Brand |
GPU Model |
PPD Average |
Points WU Average |
WUs Day Average |
WU Time Average |
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PROJECT FOLDING PPD AVERAGES BY CPU BETA
PPDDB data as of Saturday, 28 January 2023 00:14:36