Use of quasi-SMILES to model biological activity of “micelle–polymer” samples
Abstract The basic task of the drug discovery is the establishing of molecular structure of new pharmaceutical agents. To define the molecular structure is only half of the way to new drug. The transport of active molecules to appropriate targets in an organism should be elucidated in details. The selection of polymeric structures playing the role of basis for transport of therapeutic agents into the body is one of the ways to solve the task. Drug loading capacity (DLC) and critical micelle concentration (CMC) are measures of ability of “polymer–micelle” systems to be suitable for the process of the transport of therapeutic agents into an organism. Polymeric micelles are a type of complex multi-phase and multicomponent chemical process and can be used to transport drug into an organism. Prediction of ability of “micelle–polymer” systems to be a tool for transport of therapeutic agents to targets in organism is an important task. Models, which are a mathematical function of available eclectic information about architecture of micelles and polymers, are suggested. The eclectic data are represented via the so-called quasi-simplified molecular input-line entry system (SMILES), which are analogy of traditional SMILES. The quasi-SMILES contain some additional information besides the molecular architecture (physicochemical and biochemical conditions). Predictive potential of these models is good..
| Medienart: |
E-Artikel |
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| Erscheinungsjahr: |
2018 |
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| Erschienen: |
2018 |
| Enthalten in: |
Zur Gesamtaufnahme - volume:29 |
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| Enthalten in: |
Structural chemistry - 29(2018), 4 vom: 02. Mai, Seite 1213-1223 |
| Sprache: |
Englisch |
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| Beteiligte Personen: |
Toropov, Andrey A. [VerfasserIn] |
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| Links: |
Volltext [lizenzpflichtig] |
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| BKL: | |
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| Themen: |
CORAL software |
| doi: |
10.1007/s11224-018-1115-3 |
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| funding: |
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| Förderinstitution / Projekttitel: |
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| 520 | |a Abstract The basic task of the drug discovery is the establishing of molecular structure of new pharmaceutical agents. To define the molecular structure is only half of the way to new drug. The transport of active molecules to appropriate targets in an organism should be elucidated in details. The selection of polymeric structures playing the role of basis for transport of therapeutic agents into the body is one of the ways to solve the task. Drug loading capacity (DLC) and critical micelle concentration (CMC) are measures of ability of “polymer–micelle” systems to be suitable for the process of the transport of therapeutic agents into an organism. Polymeric micelles are a type of complex multi-phase and multicomponent chemical process and can be used to transport drug into an organism. Prediction of ability of “micelle–polymer” systems to be a tool for transport of therapeutic agents to targets in organism is an important task. Models, which are a mathematical function of available eclectic information about architecture of micelles and polymers, are suggested. The eclectic data are represented via the so-called quasi-simplified molecular input-line entry system (SMILES), which are analogy of traditional SMILES. The quasi-SMILES contain some additional information besides the molecular architecture (physicochemical and biochemical conditions). Predictive potential of these models is good. | ||
| 650 | 4 | |a Drug loading capacity |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Critical micelle concentration |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Polymer |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Drug discovery |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Quasi-SMILES |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a Monte Carlo method |7 (dpeaa)DE-He213 | |
| 650 | 4 | |a CORAL software |7 (dpeaa)DE-He213 | |
| 700 | 1 | |a Toropova, Alla P. |e verfasserin |4 aut | |
| 700 | 1 | |a Benfenati, Emilio |e verfasserin |4 aut | |
| 700 | 1 | |a Diomede, Luisa |e verfasserin |4 aut | |
| 700 | 1 | |a Salmona, Mario |e verfasserin |4 aut | |
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