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
Predicting oral absorption for compounds outside the rule of five property space.
Sign Up to like & getrecommendations! Published in 2021 at "Journal of pharmaceutical sciences"
DOI: 10.1016/j.xphs.2021.01.029
Abstract: The estimation of the extent of absorption of drug candidates intended for oral drug delivery is an important selection criteria in drug discovery. The use of cell-based transwell assays examining flux across cell-monolayers (e.g. Caco-2… read more here.
Keywords: absorption; predicting oral; property space; drug ... See more keywords
Charting Angiosperm Chemistry: Evolutionary Perspective on Specialized Metabolites Reflected in Chemical Property Space.
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DOI: 10.1021/acs.jnatprod.8b00767
Abstract: Plants possess an outstanding chemical diversity of specialized metabolites developed to adapt to environmental niches and increase fitness. The observed diversity is hypothesized to result from various evolutionary mechanisms, such as the continuous branching off… read more here.
Keywords: property space; specialized metabolites; chemistry; chemical property ... See more keywords
Exploring the property space of periodic cellular structures based on crystal networks
Sign Up to like & getrecommendations! Published in 2021 at "Proceedings of the National Academy of Sciences of the United States of America"
DOI: 10.1073/pnas.2003504118
Abstract: Significance Finding genuine novelty in cellular structures is inherently difficult due to the numerous possible topological and geometrical configurations and their complex mechanical and physical interrelations. Here, we draw inspiration from the incredibly rich collection… read more here.
Keywords: engineering; property space; exploring property; periodic cellular ... See more keywords