molecular docking computations

USAGE SUMMARY

The phrase "molecular docking computations" is correct and usable in written English.
It can be used in scientific or research contexts, particularly in fields like biochemistry or pharmacology, to refer to the computational methods used to predict how molecules, such as drugs, interact with biological targets. Example: "The researchers conducted molecular docking computations to identify potential drug candidates for the treatment of cancer."

✓ Grammatically correct

Science

Human-verified examples from authoritative sources

Exact Expressions

2 human-written examples

Molecular docking computations also show that the studied compounds can bind to BIR domain of Survivin in the same binding site as that of Smac/DIABLO with a suitable binding energy.

Computers in Biology and Medicine

P.M. performed molecular docking computations.

ACS Chemical Biology

Human-verified similar examples from authoritative sources

Similar Expressions

58 human-written examples

Marina Cañellas, Fátima Lucas and Victor Guallar contributed molecular docking, QM/MM and other computations.

Biochemical Journal

We have carried out high-level quantum chemical computations followed by molecular docking studies on a set of 17C5-arylidene rhodanine isomers to provide insights into the binding modes with different reported binding pockets of the nonstructural protein 5B (NS5B) polymerase that contribute to the hepatitis C virus (HCV) inhibition.

Computational Biology and Chemistry

This was done using a number of computational experiments including molecular docking and molecular dynamics simulations.

Plosone

Molecular docking is a key tool in structural molecular biology.

AMB Express

Docking computations explain the source of enhanced and inverted stereoselectivity.

Bioresources and Bioprocessing

Finally, molecular docking were applied to compare experimentally determined binding parameters with molecular modelling.

Electrochimica Acta

Molecular docking studies further substantiated screening results.

European Journal of Medicinal Chemistry

Molecular docking studies have been established.

Bioorganic Chemistry

UCSF Dock is one of the most frequently used molecular docking applications in VS studies [2].

Chemistry Central Journal

Expert writing Tips

Best practice

When describing the process, specify the software or algorithms used for the "molecular docking computations" to provide more context and detail.

Common error

Avoid using "molecular docking computations" as a blanket term for all computational chemistry methods. Be specific about what the computations entail (e.g., energy minimization, binding affinity prediction).

Linguistic Context

The phrase "molecular docking computations" functions as a noun phrase that describes a specific type of computational method used in molecular biology and drug discovery. It denotes the process of using computer-based calculations to predict the interaction between two molecules.

Expression frequency: Rare

Frequent in

Science

100%

Less common in

News & Media

0%

Formal & Business

0%

Academia

0%

Ludwig's WRAP-UP

In summary, "molecular docking computations" is a noun phrase used within the scientific domain to refer to specific computational methods for predicting molecular interactions. Ludwig AI confirms its grammatical correctness, though it is relatively rare in usage. The phrase is predominantly found in formal and scientific contexts, like research articles, to describe and analyze molecular binding processes. Alternative phrases such as "molecular docking simulations" and "in silico docking studies" can provide similar meanings with slightly different emphasis.

More alternative expressions

Phrases that express similar concepts, ordered by semantic similarity:

molecular docking simulations

Replaces "computations" with "simulations", emphasizing the simulation aspect of the process.

molecular docking calculations

Replaces "computations" with "calculations", a direct synonym in this context.

in silico docking studies

Uses "in silico" to explicitly state the computational nature and replaces "computations" with "studies".

computational docking analyses

Swaps the order and replaces "molecular" with "computational" and "computations" with "analyses".

docking simulations

A shortened version, omitting "molecular" when the context is clear.

computational ligand docking

Focuses on ligand docking and uses "computational" instead of "molecular".

virtual docking experiments

Emphasizes the experimental nature within a virtual environment.

computer-aided docking

Highlights the computer assistance in the docking process.

structure-based docking predictions

Focuses on the structural basis of the docking predictions.

molecular modeling of docking

Highlights the modeling aspect of molecular docking.

FAQs

How can I use "molecular docking computations" in a sentence?

"Molecular docking computations" are used to predict the binding affinity between a ligand and a protein. For example: "The researchers performed "molecular docking computations" to screen for potential drug candidates."

What is the difference between "molecular docking computations" and "molecular docking simulations"?

While both terms are often used interchangeably, "molecular docking computations" refers more broadly to the computational processes involved, whereas "molecular docking simulations" specifically emphasizes the simulation aspect of the process.

What are some common software tools used for "molecular docking computations"?

Common software tools include Autodock Vina, GOLD (Genetic Optimization for Ligand Docking), and Molegro Virtual Docker, among others. Each uses different algorithms to perform the computations.

Why are "molecular docking computations" important in drug discovery?

"Molecular docking computations" help in identifying potential drug candidates by predicting how well a molecule will bind to a target protein, thus saving time and resources in the drug development process.