RESEARCH: CANCER
FOLDING PROJECT #12494 PROFILE

This project uses computer simulations to figure out how well drugs bind to their targets. Users can submit ideas for these simulations, and powerful computers do the calculations. This helps researchers find new and better drugs.

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 connect with each other. In drug discovery, this is crucial as it describes how a drug interacts with its target (e.g., a protein) to exert its effect.

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free energy

A thermodynamic quantity that reflects the energy available to do useful work.

Free energy is a measure of how much energy a system has available to perform work. In drug discovery, calculating free energy helps predict how well a drug molecule will bind to its target.

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alchemiscale

A platform for collaborative drug discovery.

Alchemiscale is an online platform that allows researchers to share and collaborate on drug discovery projects. It uses computational methods to simulate molecular interactions and predict drug efficacy.

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Folding@Home

Distributed Computing Project for Protein Folding Simulation.

Folding@Home is a volunteer computing project that uses the processing power of individuals' computers to simulate protein folding. This helps researchers understand how proteins work and develop new drugs.

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drug discovery

The process of identifying and developing new medications.

Drug discovery is a complex and lengthy process that involves identifying potential drug candidates, testing their effectiveness and safety, and ultimately bringing them to market.