From Big Data to Artificial Intelligence: chemoinformatics meets new challenges
Authors
This is part of 1 collection:
Volume 12, issue 1, December 2020
74 articles in this issue
-
-
-
-
A ligand-based computational drug repurposing pipeline using KNIME and Programmatic Data Access: case studies for rare diseases and COVID-19
Authors
This is part of 1 collection:
-
AiZynthFinder: a fast, robust and flexible open-source software for retrosynthetic planning
Authors (first, second and last of 6)
This is part of 1 collection:
-
-
Memory-assisted reinforcement learning for diverse molecular de novo design
Authors (first, second and last of 4)
This is part of 1 collection:
-
Too sweet: cheminformatics for deglycosylation in natural products
Authors (first, second and last of 4)
This is part of 1 collection:
-
Structure–activity relationship-based chemical classification of highly imbalanced Tox21 datasets
Authors (first, second and last of 10)
-
-
Chemoinformatics-based enumeration of chemical libraries: a tutorial
Authors
This is part of 1 collection:
-
Predicting in silico electron ionization mass spectra using quantum chemistry
Authors (first, second and last of 4)
-
Predicting target profiles with confidence as a service using docking scores
Authors (first, second and last of 9)
This is part of 1 collection:
-
Maximum common property: a new approach for molecular similarity
Authors (first, second and last of 4)
-
-
-
Compressed graph representation for scalable molecular graph generation
Authors (first, second and last of 5)
-
-
Molecular representations in AI-driven drug discovery: a review and practical guide
Authors (first, second and last of 4)
This is part of 1 collection:
-
EvoMol: a flexible and interpretable evolutionary algorithm for unbiased de novo molecular generation
Authors (first, second and last of 5)
-
Intuitive, reproducible high-throughput molecular dynamics in Galaxy: a tutorial
Authors (first, second and last of 4)
-
DeepGraphMolGen, a multi-objective, computational strategy for generating molecules with desirable properties: a graph convolution and reinforcement learning approach
Authors (first, second and last of 7)
-
CompRet: a comprehensive recommendation framework for chemical synthesis planning with algorithmic enumeration
Authors (first, second and last of 8)
-
An open source chemical structure curation pipeline using RDKit
Authors (first, second and last of 9)
-
Neural machine translation of chemical nomenclature between English and Chinese
Authors (first, second and last of 6)
-
-
-
Adoption of the Citation Typing Ontology by the Journal of Cheminformatics
Authors
This is part of 1 collection:
-
-
rMSIcleanup: an open-source tool for matrix-related peak annotation in mass spectrometry imaging and its application to silver-assisted laser desorption/ionization
Authors (first, second and last of 7)
-
DTiGEMS+: drug–target interaction prediction using graph embedding, graph mining, and similarity-based techniques
Authors (first, second and last of 8)
-
One molecular fingerprint to rule them all: drugs, biomolecules, and the metabolome
Authors
This is part of 1 collection:
-
Chemical space exploration based on recurrent neural networks: applications in discovering kinase inhibitors
Authors (first, second and last of 4)
-
QSAR-derived affinity fingerprints (part 2): modeling performance for potency prediction
Authors (first, second and last of 4)
This is part of 1 collection:
-
The ChemicalToolbox: reproducible, user-friendly cheminformatics analysis on the Galaxy platform
Authors (first, second and last of 4)
-
QSAR-derived affinity fingerprints (part 1): fingerprint construction and modeling performance for similarity searching, bioactivity classification and scaffold hopping
Authors (first, second and last of 8)
This is part of 1 collection:
-
SMILES-based deep generative scaffold decorator for de-novo drug design
Authors (first, second and last of 7)
This is part of 1 collection:
-
EDock: blind protein–ligand docking by replica-exchange monte carlo simulation
Authors (first, second and last of 4)
-
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
Authors
This is part of 1 collection:
-
SYBA: Bayesian estimation of synthetic accessibility of organic compounds
Authors (first, second and last of 4)
-
Activity landscape image analysis using convolutional neural networks
Authors
This is part of 1 collection:
-
Quantitative prediction of selectivity between the A1 and A2A adenosine receptors
Authors (first, second and last of 4)
-
kGCN: a graph-based deep learning framework for chemical structures
Authors (first, second and last of 6)
-
-
Aromatic clusters in protein–protein and protein–drug complexes
Authors (first, second and last of 4)
-
MFsim—an open Java all-in-one rich-client simulation environment for mesoscopic simulation
Authors (first, second and last of 8)
-
-
Inductive transfer learning for molecular activity prediction: Next-Gen QSAR Models with MolPMoFiT
Authors
-
Industry-scale application and evaluation of deep learning for drug target prediction
Authors (first, second and last of 19)
-
