Springer Science and Business Media LLC
SCOPUS (2009-2023)SCIE-ISI
1758-2946
Cơ quản chủ quản: BMC , Chemistry Central
Lĩnh vực:
Physical and Theoretical ChemistryComputer Science ApplicationsLibrary and Information SciencesComputer Graphics and Computer-Aided Design
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 2020Abstract Natural 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 estab... ... hiện toàn bộ
Tập 12 Số 1 - 2020
Supercell program: a combinatorial structure-generation approach for the local-level modeling of atomic substitutions and partial occupancies in crystals
Tập 8 Số 1 - 2016
ChemDes: an integrated web-based platform for molecular descriptor and fingerprint computation
Tập 7 Số 1 - 2015
COCONUT online: Collection of Open Natural Products databaseAbstract Natural 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 ... ... hiện toàn bộ
- 2021
Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChIAbstract
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... ... hiện toàn bộ
- 2012
Transformer-CNN: Swiss knife for QSAR modeling and interpretationAbstract We 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... ... hiện toàn bộ
- 2020
Towards reproducible computational drug discoveryAbstract The 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 dr... ... hiện toàn bộ
- 2020