Works matching IS 17582946 AND DT 2019 AND VI 11 AND IP 1
Results: 81
CyBy2: a strongly typed, purely functional framework for chemical data management.
- Published in:
- Journal of Cheminformatics, 2019, v. 11, n. 1, p. 1, doi. 10.1186/s13321-019-0403-2
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- Publication type:
- Article
Learning important features from multi-view data to predict drug side effects.
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- Journal of Cheminformatics, 2019, v. 11, n. 1, p. 1, doi. 10.1186/s13321-019-0402-3
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- Publication type:
- Article
IntelliPatent: a web-based intelligent system for fast chemical patent claim drafting.
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- Journal of Cheminformatics, 2019, v. 11, n. 1, p. 1, doi. 10.1186/s13321-019-0401-4
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- Publication type:
- Article
ChemScanner: extraction and re-use(ability) of chemical information from common scientific documents containing ChemDraw files.
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- Journal of Cheminformatics, 2019, v. 11, n. 1, p. 1, doi. 10.1186/s13321-019-0400-5
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- Publication type:
- Article
HastaLaVista, a web-based user interface for NMR-based untargeted metabolic profiling analysis in biomedical sciences: towards a new publication standard.
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- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0399-7
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- Publication type:
- Article
The chemfp project.
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- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0398-8
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- Publication type:
- Article
A de novo molecular generation method using latent vector based generative adversarial network.
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- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0397-9
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- Publication type:
- Article
ACID: a free tool for drug repurposing using consensus inverse docking strategy.
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- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0394-z
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- Publication type:
- Article
Efficient learning of non-autoregressive graph variational autoencoders for molecular graph generation.
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- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0396-x
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- Publication type:
- Article
A comprehensive analysis of the history of DFT based on the bibliometric method RPYS.
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- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0395-y
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- Publication type:
- Article
Randomized SMILES strings improve the quality of molecular generative models.
- Published in:
- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0393-0
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- Publication type:
- Article
Multi-task learning with a natural metric for quantitative structure activity relationship learning.
- Published in:
- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0392-1
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- Publication type:
- Article
Dataset's chemical diversity limits the generalizability of machine learning predictions.
- Published in:
- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0391-2
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- Publication type:
- Article
Identifying new topoisomerase II poison scaffolds by combining publicly available toxicity data and 2D/3D-based virtual screening.
- Published in:
- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0390-3
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- Publication type:
- Article
A multiple classifier system identifies novel cannabinoid CB2 receptor ligands.
- Published in:
- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0389-9
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- Publication type:
- Article
Reply to "Missed opportunities in large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery".
- Published in:
- 2019
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- Publication type:
- Letter
Missed opportunities in large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery.
- Published in:
- 2019
- By:
- Publication type:
- Letter
A visual approach for analysis and inference of molecular activity spaces.
- Published in:
- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0386-z
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- Publication type:
- Article
A path to next-generation reproducibility in cheminformatics.
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- 2019
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- Publication type:
- Letter
A general approach for retrosynthetic molecular core analysis.
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- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0380-5
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- Publication type:
- Article
Open-source QSAR models for pKa prediction using multiple machine learning approaches.
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- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0384-1
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- Publication type:
- Article
Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energies.
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- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0381-4
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- Publication type:
- Article
SAR and QSAR modeling of a large collection of LD<sub>50</sub> rat acute oral toxicity data.
- Published in:
- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0383-2
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- Publication type:
- Article
Flexible heuristic algorithm for automatic molecule fragmentation: application to the UNIFAC group contribution model.
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- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0382-3
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- Publication type:
- Article
NaPLeS: a natural products likeness scorer—web application and database.
- Published in:
- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0378-z
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- Publication type:
- Article
PUG-View: programmatic access to chemical annotations integrated in PubChem.
- Published in:
- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0375-2
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- Publication type:
- Article
Combining structural and bioactivity-based fingerprints improves prediction performance and scaffold hopping capability.
- Published in:
- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0376-1
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- Publication type:
- Article
Correction to: A new topological descriptor for water network structure.
- Published in:
- 2019
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- Publication type:
- Correction Notice
DLIGAND2: an improved knowledge-based energy function for protein–ligand interactions using the distance-scaled, finite, ideal-gas reference state.
- Published in:
- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0373-4
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- Publication type:
- Article
Accuracy evaluation and addition of improved dihedral parameters for the MMFF94s.
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- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0371-6
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- Publication type:
- Article
Rapid prediction of NMR spectral properties with quantified uncertainty.
- Published in:
- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0374-3
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- Publication type:
- Article
Fast, efficient fragment-based coordinate generation for Open Babel.
- Published in:
- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0372-5
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- Publication type:
- Article
A new topological descriptor for water network structure.
- Published in:
- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0369-0
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- Publication type:
- Article
Bioactivity-explorer: a web application for interactive visualization and exploration of bioactivity data.
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- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0370-7
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- Publication type:
- Article
A new topological descriptor for water network structure.
- Published in:
- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0369-0
- By:
- Publication type:
- Article
Multi-channel PINN: investigating scalable and transferable neural networks for drug discovery.
- Published in:
- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0368-1
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- Publication type:
- Article
Journal of Cheminformatics, ORCID, and GitHub.
- Published in:
- 2019
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- Publication type:
- Editorial
Interoperable chemical structure search service.
- Published in:
- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0367-2
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- Publication type:
- Article
Cheminformatics approach to exploring and modeling trait-associated metabolite profiles.
- Published in:
- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0366-3
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- Publication type:
- Article
Next generation community assessment of biomedical entity recognition web servers: metrics, performance, interoperability aspects of BeCalm.
- Published in:
- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0363-6
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- Publication type:
- Article
KekuleScope: prediction of cancer cell line sensitivity and compound potency using convolutional neural networks trained on compound images.
- Published in:
- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0364-5
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- Publication type:
- Article
DockRMSD: an open-source tool for atom mapping and RMSD calculation of symmetric molecules through graph isomorphism.
- Published in:
- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0362-7
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- Publication type:
- Article
Improved algorithms for quantifying the near symmetry of proteins: complete side chains analysis.
- Published in:
- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0360-9
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- Publication type:
- Article
An integrated quantitative structure and mechanism of action-activity relationship model of human serum albumin binding.
- Published in:
- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0359-2
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- Publication type:
- Article
ErtlFunctionalGroupsFinder: automated rule-based functional group detection with the Chemistry Development Kit (CDK).
- Published in:
- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0361-8
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- Publication type:
- Article
Leveraging heterogeneous data from GHS toxicity annotations, molecular and protein target descriptors and Tox21 assay readouts to predict and rationalise acute toxicity.
- Published in:
- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0356-5
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- Publication type:
- Article
Gypsum-DL: an open-source program for preparing small-molecule libraries for structure-based virtual screening.
- Published in:
- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0358-3
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- Publication type:
- Article
An exploration strategy improves the diversity of de novo ligands using deep reinforcement learning: a case for the adenosine A<sub>2A</sub> receptor.
- Published in:
- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0355-6
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- Publication type:
- Article
Capturing mixture composition: an open machine-readable format for representing mixed substances.
- Published in:
- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0357-4
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- Publication type:
- Article
Bayesian optimization for conformer generation.
- Published in:
- Journal of Cheminformatics, 2019, v. 11, n. 1, p. N.PAG, doi. 10.1186/s13321-019-0354-7
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- Publication type:
- Article