AIMC Topic: Bromodomain Containing Proteins

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Enhancing the Predictive Power of Machine Learning Models through a Chemical Space Complementary DEL Screening Strategy.

Journal of medicinal chemistry Oct 23, 2024
DNA-encoded library (DEL) technology is an effective method for small molecule drug discovery, enabling high-throughput screening against target proteins. While DEL screening produces extensive data, it can reveal complex patterns not easily recogniz...
Humans Machine Learning Drug Discovery Transcription Factors DNA High-Throughput Screening Assays Cell Cycle Proteins Small Molecule Libraries E1A-Associated p300 Protein Bromodomain Containing Proteins
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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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