AIMC Topic: HIV Integrase

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Exploring protein-mediated compaction of DNA by coarse-grained simulations and unsupervised learning.

Biophysical journal Jul 23, 2024
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 ...
Protein Binding Unsupervised Machine Learning DNA Molecular Dynamics Simulation Nucleic Acid Conformation HIV Integrase
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Classification and Design of HIV-1 Integrase Inhibitors Based on Machine Learning.

Computational and mathematical methods in medicine Apr 1, 2021
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...
Humans Machine Learning Drug Design HIV Infections Computational Biology Decision Trees Structure-Activity Relationship Molecular Structure Bayes Theorem HIV-1 HIV Integrase Inhibitors Databases, Pharmaceutical HIV Integrase
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A Ligand-Based Virtual Screening Method Using Direct Quantification of Generalization Ability.

Molecules (Basel, Switzerland) Jun 30, 2019
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...
Machine Learning Computer Simulation Models, Chemical HIV-1 Ligands 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 Feb 28, 2017
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...
Humans Machine Learning Computer Simulation Reproducibility of Results ROC Curve Protein Binding Structure-Activity Relationship Models, Molecular Molecular Structure Intercellular Signaling Peptides and Proteins HIV Integrase Inhibitors Molecular Conformation HIV Integrase
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