Dataset Information

Comparison of Large Chemical Spaces.

ABSTRACT: Chemical libraries are commonplace in computer-aided drug discovery, and assessing their overlap/complementarity is a routine task. For this purpose, different techniques are applied, ranging from exact matching to comparing physicochemical properties. However, these techniques are applicable only if the compound sets are not too big. Particularly for chemical spaces, containing billions of compounds, alternative ways of assessment are required. Random subsets could be enumerated and compared one-to-one, but given the vast sizes of the chemical spaces assessed here, such samples can at best provide a rough estimate of any overlap. Here we describe a novel way to compare chemical spaces utilizing a panel of query compounds. We applied this technique to three different types of spaces and obtained insight into their structural overlap, their coverage of the chemical universe, and their density. As chemical feasibility of virtual compounds is particularly important, we included related in silico predictions in our assessment.

SUBMITTER: Lessel U

PROVIDER: S-EPMC6792285 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature

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Comparison of Large Chemical Spaces.

Lessel Uta U Lemmen Christian C

ACS medicinal chemistry letters 20190911 10

Chemical libraries are commonplace in computer-aided drug discovery, and assessing their overlap/complementarity is a routine task. For this purpose, different techniques are applied, ranging from exact matching to comparing physicochemical properties. However, these techniques are applicable only if the compound sets are not too big. Particularly for chemical spaces, containing billions of compounds, alternative ways of assessment are required. Random subsets could be enumerated and compared on ...[more]

PMID: 31620241

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Project description:We have a fundamental and applied understanding of how differences in the wood chemistry of trees affects the durability of wood products. By comparison, relatively little is known about the ecological causes and consequences of species differences in wood chemistry; even less is known about how or why wood chemistry differs within species, across trees of different sizes. In this study we find strong and consistent differences in wood chemistry of saplings and canopy trees, in several tropical hardwood species. These differences point to the importance of pathogens and tree biomechanics as evolutionary causes of size-dependent changes in wood chemistry. Wood anatomical traits are important correlates of life-history strategies among tree species, yet little is known about wood chemical traits. Additionally, size-dependent changes in wood chemical traits have been rarely examined, although these changes may represent an important aspect of tree ontogeny. Owing to selection for pathogen resistance and biomechanical stability, we predicted that saplings would show higher lignin (L) and wood carbon (Cconv), and lower holocellulose (H) concentrations, compared with conspecific large trees. To test these expectations, we quantified H, L and Cconv in co-occurring Panamanian tree species at the large tree vs. sapling size classes. We also examined inter- and intraspecific patterns using multivariate and phylogenetic analyses. In 15 of 16 species, sapling L concentration was higher than that in conspecific large trees, and in all 16 species, sapling H was lower than that in conspecific large trees. In 16 of 24 species, Cconv was higher in saplings than conspecific large trees. All large-tree traits were unrelated to sapling values and were unrelated to four life-history variables. Wood chemical traits did not show a phylogenetic signal in saplings, instead showing similar values across distantly related taxa; in large trees, only H showed a significant phylogenetic signal. Size-dependent changes in wood chemistry show consistent and predictable patterns, suggesting that ontogenetic changes in wood chemical traits are an important aspect of tree functional biology. Our results are consistent with the hypothesis that at early ontogenetic stages, trees are selected for greater L to defend against cellulose-decaying pathogens, or possibly to confer biomechanical stability.

Dataset Information

Comparison of Large Chemical Spaces.

Publications

Comparison of Large Chemical Spaces.

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