AIMC Topic: Polypharmacology

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Deep Learning Enhancing Kinome-Wide Polypharmacology Profiling: Model Construction and Experiment Validation.

Journal of medicinal chemistry Aug 15, 2019
The kinome-wide virtual profiling of small molecules with high-dimensional structure-activity data is a challenging task in drug discovery. Here, we present a virtual profiling model against a panel of 391 kinases based on large-scale bioactivity dat...
Drug Discovery Deep Learning Protein Kinases Datasets as Topic Databases, Chemical Protein Kinase Inhibitors Polypharmacology
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Targeting HIV/HCV Coinfection Using a Machine Learning-Based Multiple Quantitative Structure-Activity Relationships (Multiple QSAR) Method.

International journal of molecular sciences Jul 22, 2019
Human immunodeficiency virus type-1 and hepatitis C virus (HIV/HCV) coinfection occurs when a patient is simultaneously infected with both human immunodeficiency virus type-1 (HIV-1) and hepatitis C virus (HCV), which is common today in certain popul...
Humans Machine Learning Algorithms Drug Discovery HIV Infections Anti-HIV Agents Antiviral Agents Protein Binding Models, Molecular Molecular Structure Bayes Theorem Hepacivirus Hepatitis C HIV-1 Molecular Conformation Quantitative Structure-Activity Relationship Databases, Pharmaceutical Polypharmacology
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Polypharmacology Browser PPB2: Target Prediction Combining Nearest Neighbors with Machine Learning.

Journal of chemical information and modeling Dec 31, 2018
Here we report PPB2 as a target prediction tool assigning targets to a query molecule based on ChEMBL data. PPB2 computes ligand similarities using molecular fingerprints encoding composition (MQN), molecular shape and pharmacophores (Xfp), and subst...
Machine Learning Software Drug Discovery TRPV Cation Channels Databases, Chemical Polypharmacology
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