Results: 144
A new workflow for the effective curation of membrane permeability data from open ADME information.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00826-z
- By:
- Publication type:
- Article
Automated molecular structure segmentation from documents using ChemSAM.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00823-2
- By:
- Publication type:
- Article
Systematic analysis, aggregation and visualisation of interaction fingerprints for molecular dynamics simulation data.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00822-3
- By:
- Publication type:
- Article
Prediction of chemical reaction yields with large-scale multi-view pre-training.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00815-2
- By:
- Publication type:
- Article
Prediction of compound-target interaction using several artificial intelligence algorithms and comparison with a consensus-based strategy.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00816-1
- By:
- Publication type:
- Article
Learning symmetry-aware atom mapping in chemical reactions through deep graph matching.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00841-0
- By:
- Publication type:
- Article
Meta-learning-based Inductive logistic matrix completion for prediction of kinase inhibitors.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00838-9
- By:
- Publication type:
- Article
Classification of substances by health hazard using deep neural networks and molecular electron densities.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00835-y
- By:
- Publication type:
- Article
PermuteDDS: a permutable feature fusion network for drug-drug synergy prediction.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00839-8
- By:
- Publication type:
- Article
Mind your prevalence!
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00837-w
- By:
- Publication type:
- Article
Zombie cheminformatics: extraction and conversion of Wiswesser Line Notation (WLN) from chemical documents.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00831-2
- By:
- Publication type:
- Article
Comprehensive machine learning boosts structure-based virtual screening for PARP1 inhibitors.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00832-1
- By:
- Publication type:
- Article
Using test-time augmentation to investigate explainable AI: inconsistencies between method, model and human intuition.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00824-1
- By:
- Publication type:
- Article
A general model for predicting enzyme functions based on enzymatic reactions.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00827-y
- By:
- Publication type:
- Article
Rxn-INSIGHT: fast chemical reaction analysis using bond-electron matrices.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00834-z
- By:
- Publication type:
- Article
DGet! An open source deuteration calculator for mass spectrometry data.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00828-x
- By:
- Publication type:
- Article
Effectiveness of molecular fingerprints for exploring the chemical space of natural products.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00830-3
- By:
- Publication type:
- Article
A numerical compass for experiment design in chemical kinetics and molecular property estimation.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00825-0
- By:
- Publication type:
- Article
Pocket Crafter: a 3D generative modeling based workflow for the rapid generation of hit molecules in drug discovery.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00829-w
- By:
- Publication type:
- Article
Learnt representations of proteins can be used for accurate prediction of small molecule binding sites on experimentally determined and predicted protein structures.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00821-4
- By:
- Publication type:
- Article
Advancing material property prediction: using physics-informed machine learning models for viscosity.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00820-5
- By:
- Publication type:
- Article
Correction: DecoyFinder, a tool for finding decoy molecules.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00809-0
- By:
- Publication type:
- Article
Improving chemical reaction yield prediction using pre-trained graph neural networks.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00818-z
- By:
- Publication type:
- Article
Preventing lipophilic aggregation in cosolvent molecular dynamics simulations with hydrophobic probes using Plumed Automatic Restraining Tool (PART).
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00819-y
- By:
- Publication type:
- Article
Small molecule autoencoders: architecture engineering to optimize latent space utility and sustainability.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00817-0
- By:
- Publication type:
- Article
DLM-DTI: a dual language model for the prediction of drug-target interaction with hint-based learning.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, p. 1, doi. 10.1186/s13321-024-00808-1
- By:
- Publication type:
- Article
MATEO: intermolecular α-amidoalkylation theoretical enantioselectivity optimization. Online tool for selection and design of chiral catalysts and products.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00802-7
- By:
- Publication type:
- Article
"DompeKeys": a set of novel substructure-based descriptors for efficient chemical space mapping, development and structural interpretation of machine learning models, and indexing of large databases.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00813-4
- By:
- Publication type:
- Article
Reinvent 4: Modern AI–driven generative molecule design.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, p. 1, doi. 10.1186/s13321-024-00812-5
- By:
- Publication type:
- Article
Free and open-source QSAR-ready workflow for automated standardization of chemical structures in support of QSAR modeling.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00814-3
- By:
- Publication type:
- Article
POSEIDON: Peptidic Objects SEquence-based Interaction with cellular DOmaiNs: a new database and predictor.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, p. 1, doi. 10.1186/s13321-024-00810-7
- By:
- Publication type:
- Article
Simultaneously improving accuracy and computational cost under parametric constraints in materials property prediction tasks.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, p. 1, doi. 10.1186/s13321-024-00811-6
- By:
- Publication type:
- Article
Ontologies4Cat: investigating the landscape of ontologies for catalysis research data management.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, p. 1, doi. 10.1186/s13321-024-00807-2
- By:
- Publication type:
- Article
AdductHunter: identifying protein-metal complex adducts in mass spectra.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-023-00797-7
- By:
- Publication type:
- Article
Large-scale comparison of machine learning methods for profiling prediction of kinase inhibitors.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, p. 1, doi. 10.1186/s13321-023-00799-5
- By:
- Publication type:
- Article
Enhancing chemical synthesis: a two-stage deep neural network for predicting feasible reaction conditions.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00805-4
- By:
- Publication type:
- Article
IDSL_MINT: a deep learning framework to predict molecular fingerprints from mass spectra.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00804-5
- By:
- Publication type:
- Article
BioisoIdentifier: an online free tool to investigate local structural replacements from PDB.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00801-8
- By:
- Publication type:
- Article
Are new ideas harder to find? A note on incremental research and Journal of Cheminformatics' Scientific Contribution Statement.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-023-00798-6
- By:
- Publication type:
- Article
Cobdock: an accurate and practical machine learning-based consensus blind docking method.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-023-00793-x
- By:
- Publication type:
- Article
InterDILI: interpretable prediction of drug-induced liver injury through permutation feature importance and attention mechanism.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-023-00796-8
- By:
- Publication type:
- Article
DBPP-Predictor: a novel strategy for prediction of chemical drug-likeness based on property profiles.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00800-9
- By:
- Publication type:
- Article
Structure-based, deep-learning models for protein-ligand binding affinity prediction.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-023-00795-9
- By:
- Publication type:
- Article
Relative molecule self-attention transformer.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-023-00789-7
- By:
- Publication type:
- Article
DeepTGIN: a novel hybrid multimodal approach using transformers and graph isomorphism networks for protein-ligand binding affinity prediction.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00938-6
- By:
- Publication type:
- Article
STOUT V2.0: SMILES to IUPAC name conversion using transformer models.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00941-x
- By:
- Publication type:
- Article
A comprehensive comparison of deep learning-based compound-target interaction prediction models to unveil guiding design principles.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00913-1
- By:
- Publication type:
- Article
Comprehensive benchmarking of computational tools for predicting toxicokinetic and physicochemical properties of chemicals.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00931-z
- By:
- Publication type:
- Article
Correction: StreaMD: the toolkit for high-throughput molecular dynamics simulations.
- Published in:
- 2024
- By:
- Publication type:
- Correction Notice
AttenhERG: a reliable and interpretable graph neural network framework for predicting hERG channel blockers.
- Published in:
- Journal of Cheminformatics, 2024, v. 16, n. 1, p. 1, doi. 10.1186/s13321-024-00940-y
- By:
- Publication type:
- Article