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Scientific Publications
October 29, 2025
Analysis of the Toxicological Profile of Heracleum sosnowskyi Manden. Metabolites Using In Silico Methods
Analysis of the Toxicological Profile of Heracleum sosnowskyi Manden. Metabolites Using In Silico Methods
April 17, 2024
Expanding Predictive Capacities in Toxicology: Insights from Hackathon-Enhanced Data and Model Aggregation
Expanding Predictive Capacities in Toxicology: Insights from Hackathon-Enhanced Data and Model Aggregation
June 2, 2022
Biphenyl scaffold for the design of NMDA-receptor negative modulators: molecular modeling, synthesis, and biological activity
Biphenyl scaffold for the design of NMDA-receptor negative modulators: molecular modeling, synthesis, and biological activity
March 8, 2022
PyFragMS ─ A Web Tool for the Investigation of the Collision-Induced Fragmentation Pathways
PyFragMS ─ A Web Tool for the Investigation of the Collision-Induced Fragmentation Pathways
January 11, 2022
Image2SMILES: Transformer-based Molecular Optical Recognition Engine
Image2SMILES: Transformer-based Molecular Optical Recognition Engine
November 3, 2021
Exploring Chemical Reaction Space with Reaction Difference Fingerprints and Parametric t-SNE
Exploring Chemical Reaction Space with Reaction Difference Fingerprints and Parametric t-SNE
July 20, 2021
Struct2IUPAC — Transformer-Based Artificial Neural Network for the Conversion Between Chemical Notations
Struct2IUPAC — Transformer-Based Artificial Neural Network for the Conversion Between Chemical Notations
June 21, 2020
Recommender Systems in Antiviral Drug Discovery
Recommender Systems in Antiviral Drug Discovery
March 9, 2020
GraphDelta: MPNN Scoring Function for the Affinity Prediction of Protein-Ligand Complexes
GraphDelta: MPNN Scoring Function for the Affinity Prediction of Protein-Ligand Complexes
July 19, 2019
3D matters! 3D-RISM and 3D convolutional neural network for accurate bioaccumulation prediction
3D matters! 3D-RISM and 3D convolutional neural network for accurate bioaccumulation prediction
February 11, 2019
Chemical space exploration guided by deep neural networks
Chemical space exploration guided by deep neural networks
December 27, 2018
Comparative Study of Multitask Toxicity Modeling on a Broad Chemical Space
Comparative Study of Multitask Toxicity Modeling on a Broad Chemical Space
November 28, 2018
A Survey of Multi-task Learning Methods in Chemoinformatics
A Survey of Multi-task Learning Methods in Chemoinformatics
