BMC | Journal of Cheminformatics
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Journal of Cheminformatics is an open-access journal publishing original peer-reviewed research in all aspects of cheminformatics and molecular modeling. Coverage includes, but is not limited to chemical information systems, software, and databases, molecular modeling, chemical structure representations, and their use in structure, substructure, and similarity searching of chemical substance and..
BMC | Journal of Cheminformatics
23h ago
Previous studies have shown that the three-dimensional (3D) geometric and electronic structure of molecules play a crucial role in determining their key properties and intermolecular interactions. Therefore, i ..read more
BMC | Journal of Cheminformatics
4d ago
Machine learning is a valuable tool that can accelerate the discovery and design of materials occupying combinatorial chemical spaces. However, the prerequisite need for vast amounts of training data can be pr ..read more
BMC | Journal of Cheminformatics
1w ago
Accurate atom mapping, which establishes correspondences between atoms in reactants and products, is a crucial step in analyzing chemical reactions. In this paper, we present a novel end-to-end approach that f ..read more
BMC | Journal of Cheminformatics
2w ago
Protein kinases become an important source of potential drug targets. Developing new, efficient, and safe small-molecule kinase inhibitors has become an important topic in the field of drug research and develo ..read more
BMC | Journal of Cheminformatics
2w ago
In this paper we present a method that allows leveraging 3D electron density information to train a deep neural network pipeline to segment regions of high, medium and low electronegativity and classify substa ..read more
BMC | Journal of Cheminformatics
2w ago
Drug combination therapies have shown promise in clinical cancer treatments. However, it is hard to experimentally identify all drug combinations for synergistic interaction even with high-throughput screening ..read more
BMC | Journal of Cheminformatics
2w ago
Wiswesser Line Notation (WLN) is a old line notation for encoding chemical compounds for storage and processing by computers. Whilst the notation itself has long since been surpassed by SMILES and InChI, distr ..read more
BMC | Journal of Cheminformatics
2w ago
Multiple metrics are used when assessing and validating the performance of quantitative structure–activity relationship (QSAR) models. In the case of binary classification, balanced accuracy is a metric to ass ..read more
BMC | Journal of Cheminformatics
3w ago
Poly ADP-ribose polymerase 1 (PARP1) is an attractive therapeutic target for cancer treatment. Machine-learning scoring functions constitute a promising approach to discovering novel PARP1 inhibitors. Cutting ..read more
BMC | Journal of Cheminformatics
3w ago
Stakeholders of machine learning models desire explainable artificial intelligence (XAI) to produce human-understandable and consistent interpretations. In computational toxicity, augmentation of text-based mo ..read more