RESEARCH: CANCER
FOLDING PROJECT #12496 PROFILE

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.

Note: This TLDR is a simplication and may not be 100% accurate.

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.

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binding

The act of a molecule attaching to another.

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.

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alchemiscale

A platform for crowdsourcing protein folding simulations.

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.

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Folding@Home

Distributed computing project for simulating protein folding.

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.

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OpenFreeEnergy

A method for calculating the free energy of binding.

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.

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drug discovery

The process of identifying and developing new medications.

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.