Folding project #12470, LOGP-PREDICTION-SIMULATIONS research

Research section Research projects and references

Project #12470 overview

Project Summary AI Beta

This project is testing a new computer simulation method to predict how well drugs dissolve in the body. They're checking if different simulation settings affect 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..

Reading reference

Related Terms Glossary AI Beta

Automated high-level definitions; simplified and may not be fully accurate.

partition coefficient

A measure of a substance's solubility in two immiscible liquids.

Technical: BiotechnologyDrug Discovery / Pharmacology

The partition coefficient describes how readily a substance dissolves in different solvents, like water and oil. In drug development, it's crucial because it influences how well a drug can move through the body and reach its target.

logP

Logarithm of the partition coefficient

Acronym: BiotechnologyDrug Discovery / Pharmacology

logP is a simplified way to express the partition coefficient. It's a number that indicates how much more soluble a drug is in fat compared to water. A higher logP value means the drug is more likely to dissolve in fats, which can affect how it's absorbed and distributed in the body.

lipilicity

The ability of a substance to dissolve in fats and lipids.

Technical: BiotechnologyDrug Discovery / Pharmacology

Lipophilicity describes how well a substance can dissolve in fats. In drug development, it's important because drugs need to be able to pass through cell membranes, which are made up largely of fats. A drug that is too lipophilic might not dissolve well enough in the blood and won't reach its target effectively.

bioavailability

The fraction of a drug that reaches the bloodstream.

Technical: BiotechnologyDrug Discovery / Pharmacology

Bioavailability refers to how much of a drug actually enters the bloodstream after it's taken. Several factors can affect bioavailability, such as how the drug is administered (pill, injection), its chemical properties, and how it's processed by the body.

forcefield

A set of mathematical equations that describe the interactions between atoms in a molecule.

Technical: BiotechnologyComputational Drug Discovery / Simulations

In computer simulations of molecules, forcefields are used to model how atoms attract and repel each other. They're essential for accurately predicting the shape, energy, and behavior of molecules.

expanded-ensemble (EE) simulations

A type of molecular simulation that uses a larger number of simulation trajectories to improve the accuracy of predictions.

Technical: BiotechnologyComputational Drug Discovery / Simulations

EE simulations are a more advanced type of computer modeling used to study molecules. They involve running many simulations with slightly different starting conditions to get a more complete picture of how the molecule behaves.

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 7 5800X3D 8-CORE	16	30,916	494,656	AMD
2	RYZEN 7 5700X 8-CORE	16	28,282	452,512	AMD
3	RYZEN 7 5700X3D 8-CORE	16	26,059	416,944	AMD
4	RYZEN 9 5950X 16-CORE	32	10,747	343,904	AMD
5	RYZEN 7 3700X 8-CORE	16	15,190	243,040	AMD
6	13TH GEN CORE I7-13700	24	10,076	241,824	Intel
7	11TH GEN CORE I7-11700F @ 2.50GHZ	16	6,033	96,528	Intel

Research: LOGP-PREDICTION-SIMULATIONS Folding Project #12470

Project Summary AI Beta

Project team

Work unit

Official Project Description

Hardware Performance for Project 12470

CPU PPD Averages Beta

Research: LOGP-PREDICTION-SIMULATIONS Folding Project #12470

Project Summary AI Beta

Project team

Work unit

Related projects

CPU PPD Averages Beta