Poly (ADP-Ribose) Polymerase-1

[The Protective Effect of Inhibition of PARP-1 on Inflammation Induced by PM2.5 in Human Bronchial Epithelial Cell Line.].

Sichuan da xue xue bao. Yi xue ban = Journal of Sichuan University. Medical science edition 28598106

OBJECTIVES: To explore whether the inhibition of poly ADP-ribose polymerase-1(PARP-1) could attenuated inflammation induced by fine particulate matter (PM2.5) in human bronchial epithelial cell line.

Epithelial Cells Humans Inflammation Nitric Oxide Nitric Oxide Synthase Type II Particulate Matter Poly (ADP-Ribose) Polymerase-1 Transcription Factor RelA

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Integrated support vector machine and pharmacophore based virtual screening driven identification of thiophene carboxamide scaffold containing compound as potential PARP1 inhibitor.

Journal of biomolecular structure & dynamics 33950778

Poly (ADP-ribose) polymerase-1 (PARP1) inhibition strategy for cancer treatment is gaining advantage particularly in patients having a mutation in BRCA1/BRCA2 gene. To date, four drugs have obtained FDA approval and some inhibitors are in clinical tr...

Humans Ligands Molecular Docking Simulation Molecular Dynamics Simulation Poly (ADP-Ribose) Polymerase-1 Quantitative Structure-Activity Relationship Support Vector Machine Thiophenes

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Discovery of novel PARP-1 inhibitors using tandem studies: integrated docking, e-pharmacophore, deep learning based de novo and molecular dynamics simulation approach.

Journal of biomolecular structure & dynamics 37216358

Cancer accounts for the majority of deaths worldwide, and the increasing incidence of breast cancer is a matter of grave concern. Poly (ADP-ribose) polymerase-1 (PARP-1) has emerged as an attractive target for the treatment of breast cancer as it has...

Artificial Intelligence Breast Neoplasms Deep Learning Female Humans Ligands Molecular Docking Simulation Molecular Dynamics Simulation Pharmacophore Poly (ADP-Ribose) Polymerase-1 Poly(ADP-ribose) Polymerase Inhibitors Protein Binding

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Improved QSAR models for PARP-1 inhibition using data balancing, interpretable machine learning, and matched molecular pair analysis.

Molecular diversity 38374474

The poly (ADP-ribose) polymerase-1 (PARP-1) enzyme is an important target in the treatment of breast cancer. Currently, treatment options include the drugs Olaparib, Niraparib, Rucaparib, and Talazoparib; however, these drugs can cause severe side ef...

Algorithms Humans Machine Learning Models, Molecular Phthalazines Poly (ADP-Ribose) Polymerase-1 Poly(ADP-ribose) Polymerase Inhibitors Quantitative Structure-Activity Relationship

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ClickGen: Directed exploration of synthesizable chemical space via modular reactions and reinforcement learning.

Nature communications 39578485

Despite the significant potential of generative models, low synthesizability of many generated molecules limits their real-world applications. In response to this issue, we develop ClickGen, a deep learning model that utilizes modular reactions like ...

Antineoplastic Agents Cell Line, Tumor Cell Proliferation Click Chemistry Deep Learning Humans Molecular Docking Simulation Poly (ADP-Ribose) Polymerase-1 Poly(ADP-ribose) Polymerase Inhibitors

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Integrating machine learning driven virtual screening and molecular dynamics simulations to identify potential inhibitors targeting PARP1 against prostate cancer.

Scientific reports 40229418

Prostate cancer (PC) is one of the most common types of malignancies in men, with a noteworthy increase in newly diagnosed cases in recent years. PARP1 is a ubiquitous nuclear enzyme involved in DNA repair, nuclear transport, ribosome synthesis, and ...

Humans Machine Learning Male Molecular Docking Simulation Molecular Dynamics Simulation Phytochemicals Poly (ADP-Ribose) Polymerase-1 Poly(ADP-ribose) Polymerase Inhibitors Prostatic Neoplasms

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[The Protective Effect of Inhibition of PARP-1 on Inflammation Induced by PM2.5 in Human Bronchial Epithelial Cell Line.].

Integrated support vector machine and pharmacophore based virtual screening driven identification of thiophene carboxamide scaffold containing compound as potential PARP1 inhibitor.

Discovery of novel PARP-1 inhibitors using tandem studies: integrated docking, e-pharmacophore, deep learning based de novo and molecular dynamics simulation approach.

Improved QSAR models for PARP-1 inhibition using data balancing, interpretable machine learning, and matched molecular pair analysis.

ClickGen: Directed exploration of synthesizable chemical space via modular reactions and reinforcement learning.

Integrating machine learning driven virtual screening and molecular dynamics simulations to identify potential inhibitors targeting PARP1 against prostate cancer.

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