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HIV Integrase

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Study of Structure-active Relationship for Inhibitors of HIV-1 Integrase LEDGF/p75 Interaction by Machine Learning Methods.

Molecular informatics 28244220
HIV-1 integrase (IN) is a promising target for anti-AIDS therapy, and LEDGF/p75 is proved to enhance the HIV-1 integrase strand transfer activity in vitro. Blocking the interaction between IN and LEDGF/p75 is an effective way to inhibit HIV replicati...
Computer Simulation HIV Integrase HIV Integrase Inhibitors Humans Intercellular Signaling Peptides and Proteins Machine Learning Models, Molecular Molecular Conformation Molecular Structure Protein Binding Reproducibility of Results ROC Curve Structure-Activity Relationship
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A Ligand-Based Virtual Screening Method Using Direct Quantification of Generalization Ability.

Molecules (Basel, Switzerland) 31262005
Machine learning plays an important role in ligand-based virtual screening. However, conventional machine learning approaches tend to be inefficient when dealing with such problems where the data are imbalanced and features describing the chemical ch...
Computer Simulation HIV Integrase HIV-1 Ligands Machine Learning Models, Chemical
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Classification and Design of HIV-1 Integrase Inhibitors Based on Machine Learning.

Computational and mathematical methods in medicine 33868450
A key enzyme in human immunodeficiency virus type 1 (HIV-1) life cycle, integrase (IN) aids the integration of viral DNA into the host DNA, which has become an ideal target for the development of anti-HIV drugs. A total of 1785 potential HIV-1 IN inh...
Bayes Theorem Computational Biology Databases, Pharmaceutical Decision Trees Drug Design HIV Infections HIV Integrase HIV Integrase Inhibitors HIV-1 Humans Machine Learning Molecular Structure Structure-Activity Relationship
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Exploring protein-mediated compaction of DNA by coarse-grained simulations and unsupervised learning.

Biophysical journal 39044429
Protein-DNA interactions and protein-mediated DNA compaction play key roles in a range of biological processes. The length scales typically involved in DNA bending, bridging, looping, and compaction (≥1 kbp) are challenging to address experimentally ...
DNA HIV Integrase Molecular Dynamics Simulation Nucleic Acid Conformation Protein Binding Unsupervised Machine Learning
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