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Physical and Theoretical ChemistryComputer Science ApplicationsLibrary and Information SciencesComputer Graphics and Computer-Aided Design
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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
a rapid multiplication of various databases and collections as generalistic or
thematic resources for NP information. In this review, we establish a complete
overview of these...
Supercell program: a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystals
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ChemDes: an integrated web-based platform for molecular descriptor and fingerprint computation
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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
canonical SMILES string. Resu...
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
SMILES augmentation ...
Data governance in predictive toxicology: A review
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Due to recent advances in data storage and sharing for further data processing
in predictive toxicology, there is an increasing need for flexible data
representations, secure and consistent data curation and automated data quality
checking. Toxicity prediction involves multidisciplinary data. There are
hundreds of collections of chemical, biological and toxicological data that are
widely dispersed...