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Chemoinformatics | Drug Discovery | Machine Learning Multi-channel GCN ensembled machine learning model for molecular aqueous solubility prediction on a clean dataset. June 23, 2022
Bioinformatics | Chemoinformatics | Drug Discovery Global Analysis of Deep Learning Prediction Using Large-Scale In-House Kinome-Wide Profiling Data. June 13, 2022
Bioinformatics | Chemoinformatics Deep learning driven biosynthetic pathways navigation for natural products with BioNavi-NP. June 10, 2022
Chemoinformatics | Medicinal Chemistry | Pharmaceutical research Machine Learning in Chemoinformatics and Medicinal Chemistry. April 20, 2022
Chemoinformatics | Drug Discovery Evolution of Support Vector Machine and Regression Modeling in Chemoinformatics and Drug Discovery. March 19, 2022
Chemoinformatics | Computational Chemistry | Drug Discovery Similarity-Based Virtual Screen Using Enhanced Siamese Deep Learning Methods. February 21, 2022
Chemoinformatics | Molecular Biology | Pharmaceutical Sciences Molecular substructure tree generative model for de novo drug design. January 18, 2022
Chemoinformatics | Quantum Chemistry Quantum Mechanics and Machine Learning Synergies: Graph Attention Neural Networks to Predict Chemical Reactivity. January 12, 2022
Bioinformatics | Chemoinformatics | Machine Learning PlayMolecule Glimpse: Understanding Protein-Ligand Property Predictions with Interpretable Neural Networks. January 3, 2022
Bioinformatics | Chemoinformatics | Pharmaceutical Sciences Accelerating Big Data Analysis through LASSO-Random Forest Algorithm in QSAR Studies. January 3, 2022
Bioinformatics | Chemoinformatics | Computational Biology Active Site Sequence Representations of Human Kinases Outperform Full Sequence Representations for Affinity Prediction and Inhibitor Generation: 3D Effects in a 1D Model. December 14, 2021