Found: 103
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TorsiFlex: an automatic generator of torsional conformers. Application to the twenty proteinogenic amino acids.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00578-0
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- Article
Processing binding data using an open-source workflow.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00577-1
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- Article
Prediction of small-molecule compound solubility in organic solvents by machine learning algorithms.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00575-3
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- Article
ChemTables: a dataset for semantic classification on tables in chemical patents.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00568-2
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- Article
Splitting chemical structure data sets for federated privacy-preserving machine learning.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00576-2
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- Article
Exploration and augmentation of pharmacological space via adversarial auto-encoder model for facilitating kinase-centric drug development.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00574-4
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- Article
Semi-automated workflow for molecular pair analysis and QSAR-assisted transformation space expansion.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00564-6
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- Article
MERMAID: an open source automated hit-to-lead method based on deep reinforcement learning.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00572-6
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- Article
Chemical toxicity prediction based on semi-supervised learning and graph convolutional neural network.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00570-8
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- Article
The effect of noise on the predictive limit of QSAR models.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00571-7
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- Article
Development of a chemogenomics library for phenotypic screening.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00569-1
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- Article
Unexpected similarity between HIV-1 reverse transcriptase and tumor necrosis factor binding sites revealed by computer vision.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00567-3
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- Article
DECIMER 1.0: deep learning for chemical image recognition using transformers.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00538-8
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- Article
DockStream: a docking wrapper to enhance de novo molecular design.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00563-7
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- Article
Molecular generation by Fast Assembly of (Deep)SMILES fragments.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00566-4
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- Article
Deep scaffold hopping with multimodal transformer neural networks.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00565-5
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- Publication type:
- Article
Semi-automated workflow for molecular pair analysis and QSAR-assisted transformation space expansion.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00564-6
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- Publication type:
- Article
DrugEx v2: de novo design of drug molecules by Pareto-based multi-objective reinforcement learning in polypharmacology.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00561-9
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- Article
MS2DeepScore: a novel deep learning similarity measure to compare tandem mass spectra.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00558-4
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- Article
QSPR modeling of selectivity at infinite dilution of ionic liquids.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00562-8
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- Article
The impact of cross-docked poses on performance of machine learning classifier for protein–ligand binding pose prediction.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00560-w
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- Article
Classifying natural products from plants, fungi or bacteria using the COCONUT database and machine learning.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00559-3
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- Article
Individual and collective human intelligence in drug design: evaluating the search strategy.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00556-6
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- Article
Translating the InChI: adapting neural machine translation to predict IUPAC names from a chemical identifier.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00535-x
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- Article
Automated fragment formula annotation for electron ionisation, high resolution mass spectrometry: application to atmospheric measurements of halocarbons.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00544-w
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- Article
Synergy conformal prediction applied to large-scale bioactivity datasets and in federated learning.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00555-7
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- Article
Scalable estimator of the diversity for de novo molecular generation resulting in a more robust QM dataset (OD9) and a more efficient molecular optimization.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00554-8
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- Article
FP-ADMET: a compendium of fingerprint-based ADMET prediction models.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00557-5
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- Article
How can SHAP values help to shape metabolic stability of chemical compounds?
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00542-y
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- Article
Selecting lines for spectroscopic (re)measurements to improve the accuracy of absolute energies of rovibronic quantum states.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00534-y
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- Article
ProLIF: a library to encode molecular interactions as fingerprints.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00548-6
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- Article
DTi2Vec: Drug–target interaction prediction using network embedding and ensemble learning.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00552-w
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- Article
Investigation of pharmacological mechanism of natural product using pathway fingerprints similarity based on "drug-target-pathway" heterogenous network.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00549-5
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- Article
GenUI: interactive and extensible open source software platform for de novo molecular generation and cheminformatics.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00550-y
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- Article
PUResNet: prediction of protein-ligand binding sites using deep residual neural network.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00547-7
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- Article
Computational Applications in Secondary Metabolite Discovery (CAiSMD): an online workshop.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00546-8
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- Article
2D SIFt: a matrix of ligand-receptor interactions.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00545-9
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- Article
Holistic evaluation of biodegradation pathway prediction: assessing multi-step reactions and intermediate products.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00543-x
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- Article
GraphDTI: A robust deep learning predictor of drug-target interactions from multiple heterogeneous data.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00540-0
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- Article
DECIMER 1.0: deep learning for chemical image recognition using transformers.
- Published in:
- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00538-8
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- Publication type:
- Article
CardioTox net: a robust predictor for hERG channel blockade based on deep learning meta-feature ensembles.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00541-z
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- Article
Learning protein-ligand binding affinity with atomic environment vectors.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00536-w
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- Article
Probabilistic Random Forest improves bioactivity predictions close to the classification threshold by taking into account experimental uncertainty.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00539-7
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- Article
QPHAR: quantitative pharmacophore activity relationship: method and validation.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00537-9
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- Article
MLSolvA: solvation free energy prediction from pairwise atomistic interactions by machine learning.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00533-z
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- Article
Ensemble completeness in conformer sampling: the case of small macrocycles.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00524-0
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- Article
"Molecular Anatomy": a new multi-dimensional hierarchical scaffold analysis tool.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00526-y
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- Article
Charged aerosol detector response modeling for fatty acids based on experimental settings and molecular features: a machine learning approach.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00532-0
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- Article
Correction to: Optimized SQE atomic charges for peptides accessible via a web application.
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- 2021
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- Correction Notice
Twitter integration of chemistry software tools.
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- Journal of Cheminformatics, 2021, v. 13, n. 1, p. 1, doi. 10.1186/s13321-021-00527-x
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- Article