New Cathode Materials in the Fe‐PO4‐F Chemical Space for High‐Performance Sodium‐Ion Storage
Sign Up to like & getrecommendations! Published in 2022 at "Advanced Science"
DOI: 10.1002/advs.202200924
Abstract: Sodium and iron make up the perfect combination for the growing demand for sustainable energy storage systems, given the natural abundance and sustainability of the two building block elements. However, most sodium–iron electrode chemistries are… read more here.
Keywords: energy; sodium; cathode materials; chemical space ... See more keywords
Cell‐Free Exploration of the Natural Product Chemical Space
Sign Up to like & getrecommendations! Published in 2020 at "ChemBioChem"
DOI: 10.1002/cbic.202000452
Abstract: Natural products and secondary metabolites comprise an indispensable resource from living organisms that have transformed areas of medicine, agriculture, and biotechnology. Recent advances in high‐throughput DNA sequencing and computational analysis suggest that the vast majority… read more here.
Keywords: chemical space; chemical; natural product; cell free ... See more keywords
Mapping the Chemical Space of Active‐Site Targeted Covalent Ligands for Protein Tyrosine Phosphatases **
Sign Up to like & getrecommendations! Published in 2023 at "ChemBioChem"
DOI: 10.1002/cbic.202200706
Abstract: Protein tyrosine phosphatases (PTPs) are an important class of enzymes that modulate essential cellular processes through protein dephosphorylation and are dysregulated in various disease states. There is demand for new compounds that target the active… read more here.
Keywords: protein tyrosine; mapping chemical; space active; tyrosine phosphatases ... See more keywords
An automated method for graph‐based chemical space exploration and transition state finding
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27011
Abstract: Algorithms that automatically explore the chemical space have been limited to chemical systems with a low number of atoms due to expensive involved quantum calculations and the large amount of possible reaction pathways. The method… read more here.
Keywords: reaction; based chemical; graph; exploration ... See more keywords
Finding Chemical Structures Corresponding to a Set of Coordinates in Chemical Descriptor Space
Sign Up to like & getrecommendations! Published in 2017 at "Molecular Informatics"
DOI: 10.1002/minf.201700030
Abstract: When chemical structures are searched based on descriptor values, or descriptors are interpreted based on values, it is important that corresponding chemical structures actually exist. In order to consider the existence of chemical structures located… read more here.
Keywords: descriptor; chemical space; chemical structures; chemical ... See more keywords
Chemical Multiverse: An Expanded View of Chemical Space
Sign Up to like & getrecommendations! Published in 2022 at "Molecular Informatics"
DOI: 10.1002/minf.202200116
Abstract: Technological advances and practical applications of the chemical space concept in drug discovery, natural product research, and other research areas have attracted the scientific community‘s attention. The large‐ and ultra‐large chemical spaces are associated with… read more here.
Keywords: chemical space; view chemical; chemical; chemical multiverse ... See more keywords
Investigation of the Click-Chemical Space for Drug Design Using ZINClick.
Sign Up to like & getrecommendations! Published in 2021 at "Methods in molecular biology"
DOI: 10.1007/978-1-0716-1209-5_1
Abstract: This chapter provides a brief overview of the applications of ZINClick virtual library. In the last years, we have investigated the click-chemical space covered by molecules containing the triazole ring and generated a database of… read more here.
Keywords: space; investigation click; space drug; drug design ... See more keywords
Analysis of the uncharted, druglike property space by self-organizing maps.
Sign Up to like & getrecommendations! Published in 2021 at "Molecular diversity"
DOI: 10.1007/s11030-021-10343-y
Abstract: Physicochemical properties are fundamental to predict the pharmacokinetic and pharmacodynamic behavior of drug candidates. Easily calculated descriptors such as molecular weight and logP have been found to correlate with the success rate of clinical trials.… read more here.
Keywords: property space; space; chemical space; property ... See more keywords
Increasing the chemical space of proteins in living cells via genetic code expansion.
Sign Up to like & getrecommendations! Published in 2020 at "Current opinion in chemical biology"
DOI: 10.1016/j.cbpa.2020.07.012
Abstract: In recent years it has become possible to genetically encode an expanded set of designer amino acids with tailored chemical and physical properties (dubbed unnatural amino acids, UAAs) into proteins in living cells by expanding… read more here.
Keywords: increasing chemical; proteins living; chemical space; living cells ... See more keywords
Exploiting cheminformatic and machine learning to navigate the available chemical space of potential small molecule inhibitors of SARS-CoV-2
Sign Up to like & getrecommendations! Published in 2020 at "Computational and Structural Biotechnology Journal"
DOI: 10.1016/j.csbj.2020.12.028
Abstract: The current life-threatening and tenacious pandemic eruption of coronavirus disease in 2019 (COVID-19) has posed a significant global hazard concerning high mortality rate, economic meltdown, and everyday life distress. The rapid spread of COVID-19 demands… read more here.
Keywords: machine learning; small molecule; dataset; chemical space ... See more keywords
Reaching for the bright StARs in chemical space.
Sign Up to like & getrecommendations! Published in 2019 at "Drug discovery today"
DOI: 10.1016/j.drudis.2019.09.013
Abstract: Visualization of activity data in chemical space is common in drug discovery. Navigating the space in a systematic manner is not trivial, given its size and huge coverage. To this end, methods for data visualization… read more here.
Keywords: stars chemical; space; bright stars; visualization ... See more keywords