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Các bài báo tiêu biểu
ClassyFire: automated chemical classification with a comprehensive, computable taxonomy
Tập 8 Số 1 - 2016
Review on natural products databases: where to find data in 2020
Tập 12 Số 1 - 2020
AbstractNatural products (NPs) have been the centre of attention of the
scientific community in the last decencies and the interest around them
continues to grow incessantly. As a consequence, in the last 20 years, there was
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COCONUT online: Collection of Open Natural Products database
- 2021
AbstractNatural products (NPs) are small molecules produced by living organisms
with potential applications in pharmacology and other industries as many of them
are bioactive. This potential raised great interest in NP research around the
world and in different application fields, therefore, over the years a
multiplication of generalistic and thematic NP databases has been observed.
However, there...
Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI
- 2012
Abstract Background There are two line notations of chemical structures that
have established themselves in the field: the SMILES string and the InChI
string. The InChI aims to provide a unique, or canonical, identifier for
chemical structures, while SMILES strings are widely used for storage and
interchange of chemical structures, but no standard exists to generate a
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Transformer-CNN: Swiss knife for QSAR modeling and interpretation
- 2020
AbstractWe present SMILES-embeddings derived from the internal encoder state of
a Transformer [1] model trained to canonize SMILES as a Seq2Seq problem. Using a
CharNN [2] architecture upon the embeddings results in higher quality
interpretable QSAR/QSPR models on diverse benchmark datasets including
regression and classification tasks. The proposed Transformer-CNN method uses
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Towards reproducible computational drug discovery
- 2020
AbstractThe reproducibility of experiments has been a long standing impediment
for further scientific progress. Computational methods have been instrumental in
drug discovery efforts owing to its multifaceted utilization for data
collection, pre-processing, analysis and inference. This article provides an
in-depth coverage on the reproducibility of computational drug discovery. This
review explore...