Bioinformatics | Computational Chemistry | Pharmacology Large-scale comparison of machine learning methods for profiling prediction of kinase inhibitors. January 30, 2024
Bioinformatics | Oncology | Pharmacology KinomeMETA: meta-learning enhanced kinome-wide polypharmacology profiling. December 19, 2023
Other Poor Generalization by Current Deep Learning Models for Predicting Binding Affinities of Kinase Inhibitors. September 21, 2023
Bioinformatics | Pharmacology AiKPro: deep learning model for kinome-wide bioactivity profiling using structure-based sequence alignments and molecular 3D conformer ensemble descriptors. June 24, 2023
Bioinformatics | Computational Medicinal Chemistry | Pharmacology ClusterX: a novel representation learning-based deep clustering framework for accurate visual inspection in virtual screening. April 6, 2023
Bioinformatics | Drug Discovery | Pharmacology Exploring kinase family inhibitors and their moiety preferences using deep SHapley additive exPlanations. June 20, 2022
Drug Discovery | Medicinal Chemistry | Pharmaceutical research Retro Drug Design: From Target Properties to Molecular Structures. June 2, 2022
Bioinformatics | Oncology | Pharmacology Deep Hidden Physics Modeling of Cell Signaling Networks. March 11, 2022
Oncology | Pharmacology A community challenge for a pancancer drug mechanism of action inference from perturbational profile data. February 2, 2022
Drug Development | Pharmacology Exploration and augmentation of pharmacological space via adversarial auto-encoder model for facilitating kinase-centric drug development. December 7, 2021
Bioinformatics | Drug Discovery | Pharmacology Crowdsourced mapping of unexplored target space of kinase inhibitors. June 4, 2021
Other Computational Approaches for the Design of (Mutant-)Selective Tyrosine Kinase Inhibitors: State-of-the-Art and Future Prospects. May 2, 2020