AIMC Topic: Azepines

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Binding Mechanism of Inhibitors to BRD4 and BRD9 Decoded by Multiple Independent Molecular Dynamics Simulations and Deep Learning.

Molecules (Basel, Switzerland) Apr 19, 2024
Bromodomain 4 and 9 (BRD4 and BRD9) have been regarded as important targets of drug designs in regard to the treatment of multiple diseases. In our current study, molecular dynamics (MD) simulations, deep learning (DL) and binding free energy calcula...
Humans Molecular Docking Simulation Deep Learning Protein Binding Nuclear Proteins Transcription Factors Molecular Dynamics Simulation Triazoles Cell Cycle Proteins Binding Sites Thermodynamics Azepines Bromodomain Containing Proteins
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Graph Classification of Molecules Using Force Field Atom and Bond Types.

Molecular informatics Oct 7, 2019
Classification of the biological activities of chemical substances is important for developing new medicines efficiently. Various machine learning methods are often employed to screen large libraries of compounds and predict the activities of new sub...
Machine Learning Molecular Structure Molecular Dynamics Simulation Quantitative Structure-Activity Relationship Benzenesulfonates Azepines
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