Works matching IS 17582946 AND DT 2020 AND VI 12 AND IP 1
Results: 75
A ligand-based computational drug repurposing pipeline using KNIME and Programmatic Data Access: case studies for rare diseases and COVID-19.
- Published in:
- Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00474-z
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- Article
From Big Data to Artificial Intelligence: chemoinformatics meets new challenges.
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- 2020
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- Publication type:
- Editorial
MET: a Java package for fast molecule equivalence testing.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00480-1
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- Article
ReactionCode: format for reaction searching, analysis, classification, transform, and encoding/decoding.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00476-x
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- Publication type:
- Article
A ligand-based computational drug repurposing pipeline using KNIME and Programmatic Data Access: case studies for rare diseases and COVID-19.
- Published in:
- Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00474-z
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- Publication type:
- Article
ReactionCode: format for reaction searching, analysis, classification, transform, and encoding/decoding.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00476-x
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- Article
AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00472-1
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- Article
LigGrep: a tool for filtering docked poses to improve virtual-screening hit rates.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00471-2
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- Article
Memory-assisted reinforcement learning for diverse molecular de novo design.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00473-0
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- Article
Too sweet: cheminformatics for deglycosylation in natural products.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00467-y
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- Article
DECIMER: towards deep learning for chemical image recognition.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00469-w
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- Article
Structure–activity relationship-based chemical classification of highly imbalanced Tox21 datasets.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00468-x
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- Article
Chemoinformatics-based enumeration of chemical libraries: a tutorial.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00466-z
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- Publication type:
- Article
Predicting in silico electron ionization mass spectra using quantum chemistry.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00470-3
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- Article
Predicting target profiles with confidence as a service using docking scores.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00464-1
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- Article
Maximum common property: a new approach for molecular similarity.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00462-3
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- Article
A review of optical chemical structure recognition tools.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00465-0
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- Article
Correction to: The chemfp project.
- Published in:
- 2020
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- Publication type:
- Correction Notice
Compressed graph representation for scalable molecular graph generation.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00463-2
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- Publication type:
- Article
Linking chemical and disease entities to ontologies by integrating PageRank with extracted relations from literature.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00461-4
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- Publication type:
- Article
Molecular representations in AI-driven drug discovery: a review and practical guide.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00460-5
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- Article
EvoMol: a flexible and interpretable evolutionary algorithm for unbiased de novo molecular generation.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00458-z
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- Article
Intuitive, reproducible high-throughput molecular dynamics in Galaxy: a tutorial.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00451-6
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- Article
DeepGraphMolGen, a multi-objective, computational strategy for generating molecules with desirable properties: a graph convolution and reinforcement learning approach.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00454-3
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- Article
CompRet: a comprehensive recommendation framework for chemical synthesis planning with algorithmic enumeration.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00452-5
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- Article
Neural machine translation of chemical nomenclature between English and Chinese.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00457-0
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- Article
spyrmsd: symmetry-corrected RMSD calculations in Python.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00455-2
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- Article
Atomic ring invariant and Modified CANON extended connectivity algorithm for symmetry perception in molecular graphs and rigorous canonicalization of SMILES.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00453-4
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- Article
Adoption of the Citation Typing Ontology by the Journal of Cheminformatics.
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- 2020
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- Publication type:
- Editorial
Adoption of the Citation Typing Ontology by the Journal of Cheminformatics.
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- 2020
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- Publication type:
- Editorial
A review of computational drug repositioning: strategies, approaches, opportunities, challenges, and directions.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00450-7
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- Publication type:
- Article
rMSIcleanup: an open-source tool for matrix-related peak annotation in mass spectrometry imaging and its application to silver-assisted laser desorption/ionization.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00449-0
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- Article
DTiGEMS+: drug–target interaction prediction using graph embedding, graph mining, and similarity-based techniques.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00447-2
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- Article
One molecular fingerprint to rule them all: drugs, biomolecules, and the metabolome.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00445-4
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- Article
Chemical space exploration based on recurrent neural networks: applications in discovering kinase inhibitors.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00446-3
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- Article
QSAR-derived affinity fingerprints (part 2): modeling performance for potency prediction.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. N.PAG, doi. 10.1186/s13321-020-00444-5
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- Publication type:
- Article
The ChemicalToolbox: reproducible, user-friendly cheminformatics analysis on the Galaxy platform.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00442-7
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- Article
QSAR-derived affinity fingerprints (part 1): fingerprint construction and modeling performance for similarity searching, bioactivity classification and scaffold hopping.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00443-6
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- Article
SMILES-based deep generative scaffold decorator for de-novo drug design.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00441-8
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- Publication type:
- Article
EDock: blind protein–ligand docking by replica-exchange monte carlo simulation.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00440-9
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- Article
Assessing the information content of structural and protein–ligand interaction representations for the classification of kinase inhibitor binding modes via machine learning and active learning.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00434-7
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- Article
SYBA: Bayesian estimation of synthetic accessibility of organic compounds.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00439-2
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- Publication type:
- Article
Activity landscape image analysis using convolutional neural networks.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00436-5
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- Article
Quantitative prediction of selectivity between the A1 and A2A adenosine receptors.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00438-3
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- Article
kGCN: a graph-based deep learning framework for chemical structures.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00435-6
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- Publication type:
- Article
The diatomic molecular spectroscopy database.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00433-8
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- Article
Aromatic clusters in protein–protein and protein–drug complexes.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00437-4
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- Publication type:
- Article
MFsim—an open Java all-in-one rich-client simulation environment for mesoscopic simulation.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00432-9
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- Article
CReM: chemically reasonable mutations framework for structure generation.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00431-w
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- Publication type:
- Article
Industry-scale application and evaluation of deep learning for drug target prediction.
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- Journal of Cheminformatics, 2020, v. 12, n. 1, p. 1, doi. 10.1186/s13321-020-00428-5
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- Publication type:
- Article