Some of the terms you will see with this project are:

D2OL
D2OL stands for Drug Design Optimization Lab, and is frequently interchanged with TSC when referring to the client that runs on your machine.

Target
A Target molecule is a large protein or enzyme that has been found to play a critical role in the advancement of a disease in an organism. Sometimes the Target is a lethal component that destroys infected cells, much like a venom or a poison. Other times it is a molecule that plays a vital part in supporting the disease's spread. By neutralizing the Target, pharmaceuticals eliminate the effects or the propagation of the disease in an organism.

Node
A Node or Node number is given to each individual computer on which the TSC agent is installed. When you install the Agent on another computer, but register it with the same email address, you will add another node to your profile.

Candidate
A candidate is a small, readily available molecule that might have an impact on the Target structure's behavior in an organism when the two are combined. When a candidate binds well to the Target it is said to have high affinity. This normally indicates an effect on the Target's behavior, but this can only be verified in vitro in a lab. Virtual drug screening allows us to narrow the potential candidates to be tested in a lab by many orders of magnitude, saving time and money necessary to develop effective drugs for diseases.
The TSC Agent generally downloads 30 candidates at a time.

Conformer
A conformer is a 3 dimensional configuration of a particular candidate structure. Drug molecules have torsional bonds that can be oriented in different ways, which creates millions of derivative structures that have the same atomic composition but different spatial configurations. These structures are called Conformers.

Docking
Docking a drug candidate to a Target is essentially like testing the fitness of a key to a lock. The Active Site on the Target is the lock, and the drug candidate is the key. When the two structures are placed next to each other the bonding energy of the docked structures is simulated. Lower scores represent "better" candidates that can be used for further investigation into the real life effects of the drug candidate on the disease.

Work Unit
A work unit is a series of energy evaluations of a small molecule drug candidate docked to a macromolecule (Target). Depending on the Target under scrutiny (D2OL)™ will perform between 15 and 30 runs each containing over 500,000 individual energy evaluations of the drug candidate.

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by KeysCapt
last modified: 2002-04-07 08:06:24