Folding project #12496, CANCER research

Research section Research projects and references

Project #12496 overview

Project Summary AI Beta

This project uses computer simulations to calculate how strongly drugs bind to their targets. Researchers are testing new methods to make this process faster and more accurate, which could help develop new medicines.

Automated summary; simplified and may not be fully accurate.

Project team

Manager(s): Prof. Vincent Voelz
Institution: Temple University

Work unit

Atoms: 50,000
Core: 0x27
Status: Public

Source material

Official Project Description

These projects are relative binding free energy calculations orchestrated via alchemiscale.org.

Networks of alchemical transformations are submitted by alchemiscale users, and transformations that can be performed by Folding@Home are executed via these projects. This work, a collaboration between the Voelz and Shirts lab, seeks to test and apply OpenFreeEnergy methods for drug discovery.

Reading reference

Related Terms Glossary AI Beta

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

binding

The act of a molecule attaching to another.

Scientific: PharmaceuticalsDrug Discovery / Computational Chemistry

Binding refers to the process where molecules attach to each other. This is essential in drug discovery as drugs need to bind to specific targets in the body to exert their effects.

alchemiscale

A platform for crowdsourcing protein folding simulations.

Software/Platform: BiotechnologyDrug Discovery / Computational Chemistry

Alchemiscale is a web-based platform that allows researchers to submit and execute computational protein folding simulations. This helps in understanding how proteins fold and interact, which is crucial for drug discovery.

Folding@Home

Distributed computing project for simulating protein folding.

Software/Platform: BiotechnologyDrug Discovery / Computational Biology

Folding@Home is a volunteer computing project that uses the processing power of donated computers to simulate protein folding. This helps researchers understand how proteins fold and interact, which is essential for drug development.

OpenFreeEnergy

A method for calculating the free energy of binding.

Methodology/Technique: PharmaceuticalsDrug Discovery / Computational Chemistry

OpenFreeEnergy is a computational method used to estimate the energy required for molecules to bind together. This information is crucial in drug discovery as it helps identify potential drug candidates that are likely to bind effectively to their target.

drug discovery

The process of identifying and developing new medications.

Process/Workflow: PharmaceuticalsPharmaceuticals / Medicinal Chemistry

Drug discovery is a complex and multi-stage process that involves identifying promising drug candidates, testing their safety and efficacy, and ultimately bringing them to market.

GPU PPD Averages

Rank Project	Model Name Folding@Home Identifier	Make Brand	GPU Model	PPD Average	Points WU Average	WUs Day Average	WU Time Average
1	GeForce RTX 4060 Ti AD106 [GeForce RTX 4060 Ti]	Nvidia	AD106	14,774,373	394,845	37.42	0 ^hrs 38 ^mins

Research: CANCER Folding Project #12496

Project Summary AI Beta

Project team

Work unit

Official Project Description

Hardware Performance for Project 12496

GPU PPD Averages

Research: CANCER Folding Project #12496

Project Summary AI Beta

Project team

Work unit

Related projects

GPU PPD Averages