Works matching IS 1758-2946 AND VI 17 AND IP 1 AND DT 2025
Results: 46
AI/ML methodologies and the future-will they be successful in designing the next generation of new chemical entities?
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00995-5
- By:
- Publication type:
- Article
Clc-db: an open-source online database of chiral ligands and catalysts.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00991-9
- By:
- Publication type:
- Article
The evolution of open science in cheminformatics: a journey from closed systems to collaborative innovation.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00990-w
- By:
- Publication type:
- Article
Correction: APBIO: bioactive profiling of air pollutants through inferred bioactivity signatures and prediction of novel target interactions.
- Published in:
- 2025
- By:
- Publication type:
- Correction Notice
Predictive modeling of visible-light azo-photoswitches' properties using structural features.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00993-7
- By:
- Publication type:
- Article
APBIO: bioactive profiling of air pollutants through inferred bioactivity signatures and prediction of novel target interactions.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00961-1
- By:
- Publication type:
- Article
Three pillars for ensuring public access and integrity of chemical databases powering cheminformatics.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00983-9
- By:
- Publication type:
- Article
Generate what you can make: achieving in-house synthesizability with readily available resources in de novo drug design.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-024-00910-4
- By:
- Publication type:
- Article
Protecting your skin: a highly accurate LSTM network integrating conjoint features for predicting chemical-induced skin irritation.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00980-y
- By:
- Publication type:
- Article
An interpretable deep geometric learning model to predict the effects of mutations on protein–protein interactions using large-scale protein language model.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00979-5
- By:
- Publication type:
- Article
Publishing neural networks in drug discovery might compromise training data privacy.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00982-w
- By:
- Publication type:
- Article
A unified approach to inferring chemical compounds with the desired aqueous solubility.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00966-w
- By:
- Publication type:
- Article
Large language models open new way of AI-assisted molecule design for chemists.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00984-8
- By:
- Publication type:
- Article
Anticipating protein evolution with successor sequence predictor.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00971-z
- By:
- Publication type:
- Article
The specification game: rethinking the evaluation of drug response prediction for precision oncology.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00972-y
- By:
- Publication type:
- Article
Accelerating the inference of string generation-based chemical reaction models for industrial applications.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00974-w
- By:
- Publication type:
- Article
Fifteen years of ChEMBL and its role in cheminformatics and drug discovery.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00963-z
- By:
- Publication type:
- Article
CardioGenAI: a machine learning-based framework for re-engineering drugs for reduced hERG liability.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00976-8
- By:
- Publication type:
- Article
Achieving well-informed decision-making in drug discovery: a comprehensive calibration study using neural network-based structure-activity models.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00964-y
- By:
- Publication type:
- Article
Syn-MolOpt: a synthesis planning-driven molecular optimization method using data-derived functional reaction templates.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00975-9
- By:
- Publication type:
- Article
GNINA 1.3: the next increment in molecular docking with deep learning.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00973-x
- By:
- Publication type:
- Article
Pretraining graph transformers with atom-in-a-molecule quantum properties for improved ADMET modeling.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00970-0
- By:
- Publication type:
- Article
Improving route development using convergent retrosynthesis planning.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00953-1
- By:
- Publication type:
- Article
Infrared spectrum analysis of organic molecules with neural networks using standard reference data sets in combination with real-world data.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00960-2
- By:
- Publication type:
- Article
kMoL: an open-source machine and federated learning library for drug discovery.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00967-9
- By:
- Publication type:
- Article
DrugDiff: small molecule diffusion model with flexible guidance towards molecular properties.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00965-x
- By:
- Publication type:
- Article
Predictive modeling of biodegradation pathways using transformer architectures.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00969-7
- By:
- Publication type:
- Article
ROASMI: accelerating small molecule identification by repurposing retention data.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00968-8
- By:
- Publication type:
- Article
FluoBase: a fluorinated agents database.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00949-x
- By:
- Publication type:
- Article
Positional embeddings and zero-shot learning using BERT for molecular-property prediction.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00959-9
- By:
- Publication type:
- Article
Barlow Twins deep neural network for advanced 1D drug–target interaction prediction.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00952-2
- By:
- Publication type:
- Article
Improving drug repositioning with negative data labeling using large language models.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00962-0
- By:
- Publication type:
- Article
PretoxTM: a text mining system for extracting treatment-related findings from preclinical toxicology reports.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-024-00925-x
- By:
- Publication type:
- Article
APBIO: bioactive profiling of air pollutants through inferred bioactivity signatures and prediction of novel target interactions.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00961-1
- By:
- Publication type:
- Article
MLinvitroTox reloaded for high-throughput hazard-based prioritization of high-resolution mass spectrometry data.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00950-4
- By:
- Publication type:
- Article
AiGPro: a multi-tasks model for profiling of GPCRs for agonist and antagonist.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-024-00945-7
- By:
- Publication type:
- Article
hERGAT: predicting hERG blockers using graph attention mechanism through atom- and molecule-level interaction analyses.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00957-x
- By:
- Publication type:
- Article
The algebraic extended atom-type graph-based model for precise ligand–receptor binding affinity prediction.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00955-z
- By:
- Publication type:
- Article
StreamChol: a web-based application for predicting cholestasis.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-024-00943-9
- By:
- Publication type:
- Article
Matched pairs demonstrate robustness against inter-assay variability.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00956-y
- By:
- Publication type:
- Article
One size does not fit all: revising traditional paradigms for assessing accuracy of QSAR models used for virtual screening.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00948-y
- By:
- Publication type:
- Article
Context-dependent similarity analysis of analogue series for structure–activity relationship transfer based on a concept from natural language processing.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00951-3
- By:
- Publication type:
- Article
Fragmenstein: predicting protein–ligand structures of compounds derived from known crystallographic fragment hits using a strict conserved-binding–based methodology.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00946-0
- By:
- Publication type:
- Article
ADMET evaluation in drug discovery: 21. Application and industrial validation of machine learning algorithms for Caco-2 permeability prediction.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-025-00947-z
- By:
- Publication type:
- Article
CLAIRE: a contrastive learning-based predictor for EC number of chemical reactions.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-024-00944-8
- By:
- Publication type:
- Article
Prediction of Pt, Ir, Ru, and Rh complexes light absorption in the therapeutic window for phototherapy using machine learning.
- Published in:
- Journal of Cheminformatics, 2025, v. 17, n. 1, p. 1, doi. 10.1186/s13321-024-00939-5
- By:
- Publication type:
- Article