About: The Semiempirical Quantum Mechanical Scoring Function for In Silico Drug Design

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An Entity of Type : http://linked.opendata.cz/ontology/domain/vavai/Vysledek, within Data Space : linked.opendata.cz associated with source document(s)

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	This Minireview discusses the latest developments in modern quantum mechanics (QM)-based computer-aided drug design, especially using semiempirical QM (SQM) methods. It first tackles biochemical and biophysical quantities and the approaches to their measurements. Protein-ligand affinities are determined mostly by noncovalent interactions. The text thus illustrates how these can be accurately treated with SQM methods. Next, a construction of a modern SQM-based scoring function is presented and its applications listed. In summary, SQM-based scoring is a promising modern efficient strategy to be exploited in computer-aided drug design. This Minireview discusses the latest developments in modern quantum mechanics (QM)-based computer-aided drug design, especially using semiempirical QM (SQM) methods. It first tackles biochemical and biophysical quantities and the approaches to their measurements. Protein-ligand affinities are determined mostly by noncovalent interactions. The text thus illustrates how these can be accurately treated with SQM methods. Next, a construction of a modern SQM-based scoring function is presented and its applications listed. In summary, SQM-based scoring is a promising modern efficient strategy to be exploited in computer-aided drug design. (en)
Title	The Semiempirical Quantum Mechanical Scoring Function for In Silico Drug Design The Semiempirical Quantum Mechanical Scoring Function for In Silico Drug Design (en)
skos:prefLabel	The Semiempirical Quantum Mechanical Scoring Function for In Silico Drug Design The Semiempirical Quantum Mechanical Scoring Function for In Silico Drug Design (en)
skos:notation	RIV/61388963:_____/13:00397518!RIV14-GA0-61388963
http://linked.open...avai/riv/aktivita	I P
http://linked.open...avai/riv/aktivity	I, P(ED2.1.00/03.0058), P(GBP208/12/G016)
http://linked.open...iv/cisloPeriodika	9
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Řezáč, Jan Hobza, Pavel Fanfrlík, Jindřich Kolář, Michal Lepšík, Martin Pecina, Adam
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ústav organické chemie a biochemie AV ČR, v. v. i.
http://linked.open...dnocenehoVysledku	104614
http://linked.open...ai/riv/idVysledku	RIV/61388963:_____/13:00397518
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	computational chemistry; drug design; noncovalent interactions; quantum chemistry; semiempirical calculations (en)
http://linked.open.../riv/klicoveSlovo	semiempirical calculations quantum chemistry computational chemistry noncovalent interactions drug design
http://linked.open...odStatuVydavatele	DE - Spolková republika Německo
http://linked.open...ontrolniKodProRIV	[5EB04F830756]
http://linked.open...i/riv/nazevZdroje	ChemPlusChem
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	6 (xsd:int)
http://linked.open...cetTvurcuVysledku	6 (xsd:int)
http://linked.open...vavai/riv/projekt	Controlling structure and function of biomolecules at the molecular scale: theory meets experiment Regional Centre of Advanced Technologies and Materials
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	78
http://linked.open...iv/tvurceVysledku	Hobza, Pavel Kolář, Michal Lepšík, Martin Řezáč, Jan Fanfrlík, Jindřich Pecina, Adam
http://linked.open...ain/vavai/riv/wos	000324043400009
issn	2192-6506
number of pages	11 (xsd:int)
http://bibframe.org/vocab/doi	10.1002/cplu.201300199

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