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Publication

Variational Particle Number Approach for Rational Compound Design

Ursula Röthlisberger, Anatole von Lilienfeld
2005
Journal Articles

Abstract

Within d. functional theory, a variational particle no. approach for rational compd. design (RCD) is presented. An expression for RCD is obtained in terms of minimization of a suitably defined energy penalty functional whose gradients are the nuclear and the electronic chem. potential. Using combined quantum and mol. mechanics, a nonpeptidic anticancer drug candidate is designed. [on SciFinder (R)]

Official source

https://infoscience.epfl.ch/entities/publication/b04b04ec-27eb-4f1c-ad9b-4a50a5ea5786

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Ursula Röthlisberger, Anatole von Lilienfeld
2005
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/b04b04ec-27eb-4f1c-ad9b-4a50a5ea5786

About this result

Related concepts (15)

Drug design

Drug design, often referred to as rational drug design or simply rational design, is the inventive process of finding new medications based on the knowledge of a biological target. The drug is most commonly an organic small molecule that activates or inhibits the function of a biomolecule such as a protein, which in turn results in a therapeutic benefit to the patient. In the most basic sense, drug design involves the design of molecules that are complementary in shape and charge to the biomolecular target with which they interact and therefore will bind to it.

Quantum network

Quantum networks form an important element of quantum computing and quantum communication systems. Quantum networks facilitate the transmission of information in the form of quantum bits, also called qubits, between physically separated quantum processors. A quantum processor is a small quantum computer being able to perform quantum logic gates on a certain number of qubits. Quantum networks work in a similar way to classical networks. The main difference is that quantum networking, like quantum computing, is better at solving certain problems, such as modeling quantum systems.

Lead compound

A lead compound (ˈliːd, i.e. a "leading" compound, not to be confused with various compounds of the metallic element lead) in drug discovery is a chemical compound that has pharmacological or biological activity likely to be therapeutically useful, but may nevertheless have suboptimal structure that requires modification to fit better to the target; lead drugs offer the prospect of being followed by back-up compounds. Its chemical structure serves as a starting point for chemical modifications in order to improve potency, selectivity, or pharmacokinetic parameters.

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