elektronický časopis
Advances in physiological sciences ; Vol. 34
338 s. : il.
Virtual screening makes it possible to design and then test up to millions of structures. On the other hand, not every virtual structure can readily be prepared and tested in reality. Therefore, it is necessary to exclude unsuitable candidates, ideally at the beginning of virtual screening campaign. Three main approaches are used to filter out synthetically unfeasible structures: similarity to starting material, retrosynthetic route and complexity of the structure. These techniques vary in computational demands; they can therefore be used in various stages of screening, and/or combined to improve estimation of synthetic feasibility.
- Keywords
- virtuální screening, syntetická dostupnost, komplexita, retrosyntetická analýza, syntetizovatelnost, chemický prostor,
- MeSH
- Databases, Chemical MeSH
- Chemistry, Pharmaceutical MeSH
- Drug Discovery MeSH
- Computer Simulation * MeSH
- Drug Compounding MeSH
- Drug Design MeSH
- Chemistry Techniques, Synthetic MeSH
- Publication type
- Research Support, Non-U.S. Gov't MeSH
Hledání optimálního nastavení podmínek chemické analýzy je zpravidla zdlouhavý proces. Tento článek k tomuto účelu navrhuje využití neuronových sítí, zejména ve vztahu k určení optimální podmínek pro analýzu zkoumaných látek s využitím technologie LC/MS/MS a ESI ionizací, a to na základě znalosti jejich základních vlastností, označených jako univerzální deskriptory. Práce se soustředí na nalezení takových podmínek analýzy, kdy dochází k maximalizaci signálu iontu prekurzoru. Práce se zabývá zejména otázkou, zda lze výsledky zjištěné na jednom typu analytu použít k neurální interpolační predikci optimálních podmínek analytů podobných.
The search for the optimal instrumental settings of conditions in chemical analysis is typically a lengthy process. This article proposes the use of neural networks for this purpose, particularly in relation to determining the optimal conditions for the analysis of substances under study using LC/MS/MS and ESI technologies, based on the knowledge of their fundamental properties, referred to as universal descriptors. The work focuses on finding such analysis conditions that maximize the precursor ion signal. The paper specifically addresses the question of whether the results obtained from one type of analyte can be used for neural-interpolated prediction of optimal conditions for similar analytes.
- MeSH
- Chemical Warfare Agents chemistry MeSH
- Chemistry Techniques, Analytical methods MeSH
- Chromatography, Liquid methods MeSH
- Spectrometry, Mass, Electrospray Ionization methods MeSH
- Mass Spectrometry methods MeSH
- Humans MeSH
- Neural Networks, Computer MeSH
- Organophosphates * chemistry analysis MeSH
- Check Tag
- Humans MeSH
elektronický časopis
- Conspectus
- Biotechnologie. Genetické inženýrství
- NML Fields
- biomedicínské inženýrství
- NML Publication type
- elektronické časopisy
x, 284 s. : il., tab. ; 25 cm
- MeSH
- Mass Spectrometry methods MeSH
- Proteomics methods MeSH
- Computational Biology MeSH
- Publication type
- Monograph MeSH
- Conspectus
- Biochemie. Molekulární biologie. Biofyzika
- NML Fields
- biochemie
The search for the optimal instrumental settings of conditions in chemical analysis is typically a lengthy process. This article proposes the use of neural networks for this purpose, particularly in relation to determining the optimal conditions for the analysis of substances under study using LC/MS/MS and ESI technologies, based on the knowledge of their fundamental properties, referred to as universal descriptors. The work focuses on finding such analysis conditions that maximize the precursor ion signal. The paper specifically addresses the question of whether the results obtained from one type of analyte can be used for neural-interpolated prediction of optimal conditions for similar analytes.
- MeSH
- Chemical Warfare Agents analysis chemistry MeSH
- Chemistry Techniques, Analytical methods MeSH
- Chromatography, Liquid methods MeSH
- Spectrometry, Mass, Electrospray Ionization methods MeSH
- Mass Spectrometry methods MeSH
- Humans MeSH
- Neural Networks, Computer MeSH
- Organophosphates * analysis chemistry MeSH
- Check Tag
- Humans MeSH
elektronický časopis
- Conspectus
- Psychologie
- NML Fields
- psychologie, klinická psychologie
- NML Publication type
- elektronické časopisy
xx, 403 stran, ilustrace ; 24 cm
Enzymes are in high demand for very diverse biotechnological applications. However, natural biocatalysts often need to be engineered for fine-tuning their properties towards the end applications, such as the activity, selectivity, stability to temperature or co-solvents, and solubility. Computational methods are increasingly used in this task, providing predictions that narrow down the space of possible mutations significantly and can enormously reduce the experimental burden. Many computational tools are available as web-based platforms, making them accessible to non-expert users. These platforms are typically user-friendly, contain walk-throughs, and do not require deep expertise and installations. Here we describe some of the most recent outstanding web-tools for enzyme engineering and formulate future perspectives in this field.
- MeSH
- Biotechnology * MeSH
- Internet * MeSH
- Solubility MeSH
- Computational Biology MeSH
- Publication type
- Journal Article MeSH
- Research Support, Non-U.S. Gov't MeSH
- Review MeSH
