Identification of Active Molecular Sites Using Quantum-Self-Similarity Measures.

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F67985858%3A_____%2F01%3A27013111" target="_blank" >RIV/67985858:_____/01:27013111 - isvavai.cz</a>

Výsledek na webu

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DOI - Digital Object Identifier

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Jazyk výsledku

angličtina

Název v původním jazyce

Identification of Active Molecular Sites Using Quantum-Self-Similarity Measures.

Popis výsledku v původním jazyce

A novel approach to construct QSAR model is proposed. Thid technique, based on the systematic use of quantum similarity measures a theoretical molecular descriptors, opens to possibility to localize and to identify the position of the bioactive part of drug molecules in situations, where the nature of the pharmacophore is not known. To test the reliability of this new approach, the method has been applied to the study of steroids binding to corticosteroid-binding human globulin. The studied molecules involved the set of 32 Cramer's steroids, often used as a benchmark set in QSAR studies. It has been shown that theoretical QSAR models based on the present procedure are superior to those derived from alternative existing approaches. In addition, a new method to measure the statistical significance of multiparameter QSAR models is also proposed.

Název v anglickém jazyce

Identification of Active Molecular Sites Using Quantum-Self-Similarity Measures.

Popis výsledku anglicky

A novel approach to construct QSAR model is proposed. Thid technique, based on the systematic use of quantum similarity measures a theoretical molecular descriptors, opens to possibility to localize and to identify the position of the bioactive part of drug molecules in situations, where the nature of the pharmacophore is not known. To test the reliability of this new approach, the method has been applied to the study of steroids binding to corticosteroid-binding human globulin. The studied molecules involved the set of 32 Cramer's steroids, often used as a benchmark set in QSAR studies. It has been shown that theoretical QSAR models based on the present procedure are superior to those derived from alternative existing approaches. In addition, a new method to measure the statistical significance of multiparameter QSAR models is also proposed.

Druh

J_x - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)

CEP obor

CF - Fyzikální chemie a teoretická chemie

OECD FORD obor

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Projekt

<a href="/cs/project/OC%20D9.20" target="_blank" >OC D9.20: Chemická struktura, valence a strulturní podobnosti z analysy párových hustot a z nich odvozených veličin</a><br>

Návaznosti

Z - Vyzkumny zamer (s odkazem do CEZ)

Rok uplatnění

2001

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Journal of Chemical Information and Computer Science

ISSN

0095-2338

e-ISSN

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Svazek periodika

41

Číslo periodika v rámci svazku

4

Stát vydavatele periodika

US - Spojené státy americké

Počet stran výsledku

14

Strana od-do

978-991

Kód UT WoS článku

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EID výsledku v databázi Scopus

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