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Блог

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Научные публикации
Новости
        November 28, 2018
        A Survey of Multi-task Learning Methods in Chemoinformatics
        A Survey of Multi-task Learning Methods in Chemoinformatics
        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
        February 11, 2019
        Chemical space exploration guided by deep neural networks
        Chemical space exploration guided by deep neural networks
        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
        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
        June 21, 2020
        Recommender Systems in Antiviral Drug Discovery
        Recommender Systems in Antiviral Drug Discovery
        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
        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
        January 11, 2022
        Image2SMILES: Transformer-based Molecular Optical Recognition Engine
        Image2SMILES: Transformer-based Molecular Optical Recognition Engine
        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
        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
        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