Journal of Cheminformatics
@jcheminf
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Tweets from Editors-in-Chiefs Rajarshi Guha & Barbara Zdrazil & Publishing Editor Maggie Zhang.
Joined August 2016
new: "Barlow Twins deep neural network for advanced 1D drug–target interaction prediction"
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new: "Positional embeddings and zero-shot learning using BERT for molecular-property prediction"
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new: "Improving drug repositioning with negative data labeling using large language models"
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new: "PretoxTM: a text mining system for extracting treatment-related findings from preclinical toxicology reports"
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new: "MLinvitroTox reloaded for high-throughput hazard-based prioritization of high-resolution mass spectrometry data"
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new: "APBIO: bioactive profiling of air pollutants through inferred bioactivity signatures and prediction of novel target interactions"
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new: "AiGPro: a multi-tasks model for profiling of GPCRs for agonist and antagonist"
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new: "hERGAT: predicting hERG blockers using graph attention mechanism through atom- and molecule-level interaction analyses"
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@jcheminf is calling for submissions to our Collection titled “Research from the 13th International Conference on Chemical Structures”. Edited by Egon Willighagen. Submission deadline: Dec 1st. #cheminf #compchem #drugdiscovery
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new: "The algebraic extended atom-type graph-based model for precise ligand–receptor binding affinity prediction"
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new: "StreamChol: a web-based application for predicting cholestasis"
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new: "Matched pairs demonstrate robustness against inter-assay variability"
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new: "One size does not fit all: revising traditional paradigms for assessing accuracy of QSAR models used for virtual screening"
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new: "Context-dependent similarity analysis of analogue series for structure–activity relationship transfer based on a concept from natural language processing"
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new: "Fragmenstein: predicting protein–ligand structures of compounds derived from known crystallographic fragment hits using a strict conserved-binding–based methodology"
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new: "ADMET evaluation in drug discovery: 21. Application and industrial validation of machine learning algorithms for Caco-2 permeability prediction"
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new: "CLAIRE: a contrastive learning-based predictor for EC number of chemical reactions"
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new: "Prediction of Pt, Ir, Ru, and Rh complexes light absorption in the therapeutic window for phototherapy using machine learning"
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new: "DeepTGIN: a novel hybrid multimodal approach using transformers and graph isomorphism networks for protein-ligand binding affinity prediction"
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