Amyloid Precursor Protein Secretases

[Effects of long non-coding RNA RP1-90L14.1 on the biological behaviors of cancer prostate LNCaP cells and its regulating mechanisms].

Zhonghua nan ke xue = National journal of andrology 32216238

OBJECTIVE: To investigate the effects of long non-coding RNA RP1-90L14.1 on the proliferation, migration and invasion of prostate cancer LNCaP cells and the expressions of GRIN2A and BACE2.

Amyloid Precursor Protein Secretases Aspartic Acid Endopeptidases Cell Line, Tumor Cell Movement Cell Proliferation Gene Expression Regulation, Neoplastic Humans Male Neoplasm Invasiveness Prostatic Neoplasms Receptors, N-Methyl-D-Aspartate RNA, Long Noncoding Transfection

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A Dual Targeting Drug Delivery System for Penetrating Blood-Brain Barrier and Selectively Delivering siRNA to Neurons for Alzheimer's Disease Treatment.

Current pharmaceutical biotechnology 29484985

BACKGROUND: Alzheimer's disease (AD) is one of most serious threats to human beings, however, the treatment is hindered by blood-brain barrier and poor intra-brain cell selectivity.

Alzheimer Disease Amyloid Precursor Protein Secretases Animals Aspartic Acid Endopeptidases Blood-Brain Barrier Drug Carriers Drug Delivery Systems Gene Knockdown Techniques Humans Mice, Nude Molecular Targeted Therapy Nanoparticles Neurons PC12 Cells Permeability Rats RNA, Small Interfering

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MathDL: mathematical deep learning for D3R Grand Challenge 4.

Journal of computer-aided molecular design 31734815

We present the performances of our mathematical deep learning (MathDL) models for D3R Grand Challenge 4 (GC4). This challenge involves pose prediction, affinity ranking, and free energy estimation for beta secretase 1 (BACE) as well as affinity ranki...

Amyloid Precursor Protein Secretases Aspartic Acid Endopeptidases Binding Sites Cathepsins Deep Learning Drug Design Humans Ligands Molecular Docking Simulation Protein Binding Small Molecule Libraries Thermodynamics

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Comprehensive Exploration of Target-specific Ligands Using a Graph Convolution Neural Network.

Molecular informatics 31815371

Machine learning approaches are widely used to evaluate ligand activities of chemical compounds toward potential target proteins. Especially, exploration of highly selective ligands is important for the development of new drugs with higher safety. On...

Algorithms Amyloid Precursor Protein Secretases Aspartic Acid Endopeptidases Cathepsin D Humans Ligands Neural Networks, Computer

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Deep neural network affinity model for BACE inhibitors in D3R Grand Challenge 4.

Journal of computer-aided molecular design 31916049

Drug Design Data Resource (D3R) Grand Challenge 4 (GC4) offered a unique opportunity for designing and testing novel methodology for accurate docking and affinity prediction of ligands in an open and blinded manner. We participated in the beta-secret...

Amyloid Precursor Protein Secretases Aspartic Acid Endopeptidases Binding Sites Drug Design Enzyme Inhibitors Humans Ligands Macrocyclic Compounds Molecular Docking Simulation Neural Networks, Computer Protein Binding

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Classification of beta-site amyloid precursor protein cleaving enzyme 1 inhibitors by using machine learning methods.

Chemical biology & drug design 34592057

The beta-site amyloid precursor protein cleaving enzyme 1 (BACE1) is a transmembrane aspartyl-protease, that cleaves amyloid precursor protein (APP) at the β-site. The sequential proteolytic cleavage of APP, first by β-secretase and then by γ-secreta...

Amyloid Precursor Protein Secretases Aspartic Acid Endopeptidases Bayes Theorem Databases, Pharmaceutical Humans Machine Learning Models, Theoretical Molecular Structure Protease Inhibitors Reproducibility of Results

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Molecular mechanism underlying effect of D93 and D289 protonation states on inhibitor-BACE1 binding: exploration from multiple independent Gaussian accelerated molecular dynamics and deep learning.

SAR and QSAR in environmental research 39512118

BACE1 has been regarded as an essential drug design target for treating Alzheimer's disease (AD). Multiple independent Gaussian accelerated molecular dynamics simulations (GaMD), deep learning (DL), and molecular mechanics general Born surface area (...

Amyloid Precursor Protein Secretases Aspartic Acid Endopeptidases Deep Learning Drug Design Hydrogen Bonding Molecular Dynamics Simulation Protons Quantitative Structure-Activity Relationship

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Enhanced prediction of beta-secretase inhibitory compounds with mol2vec technique and machine learning algorithms.

SAR and QSAR in environmental research 39704060

A comprehensive computational strategy that combined QSAR modelling, molecular docking, and ADMET analysis was used to discover potential inhibitors for β-secretase 1 (BACE-1). A dataset of 1,138 compounds with established BACE-1 inhibitory activitie...

Algorithms Amyloid Precursor Protein Secretases Enzyme Inhibitors Machine Learning Molecular Docking Simulation Molecular Dynamics Simulation Quantitative Structure-Activity Relationship

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Natural compounds for Alzheimer's prevention and treatment: Integrating SELFormer-based computational screening with experimental validation.

Computers in biology and medicine 39657444

BACKGROUND: This study aimed to develop and apply a novel computational pipeline combining SELFormer, a transformer architecture-based chemical language model, with advanced deep learning techniques to predict natural compounds (NCs) with potential i...

Acetylcholinesterase Alzheimer Disease Amyloid Precursor Protein Secretases Animals Biological Products Deep Learning Humans Molecular Docking Simulation PC12 Cells Quantitative Structure-Activity Relationship Rats

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Graph and Multi-Level Sequence Fusion Learning for Predicting the Molecular Activity of BACE-1 Inhibitors.

International journal of molecular sciences 40004143

The development of BACE-1 (β-site amyloid precursor protein cleaving enzyme 1) inhibitors is a crucial focus in exploring early treatments for Alzheimer's disease (AD). Recently, graph neural networks (GNNs) have demonstrated significant advantages i...

Alzheimer Disease Amyloid Precursor Protein Secretases Aspartic Acid Endopeptidases Enzyme Inhibitors Humans Machine Learning Neural Networks, Computer

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Amyloid Precursor Protein Secretases

[Effects of long non-coding RNA RP1-90L14.1 on the biological behaviors of cancer prostate LNCaP cells and its regulating mechanisms].

A Dual Targeting Drug Delivery System for Penetrating Blood-Brain Barrier and Selectively Delivering siRNA to Neurons for Alzheimer's Disease Treatment.

MathDL: mathematical deep learning for D3R Grand Challenge 4.

Comprehensive Exploration of Target-specific Ligands Using a Graph Convolution Neural Network.

Deep neural network affinity model for BACE inhibitors in D3R Grand Challenge 4.

Classification of beta-site amyloid precursor protein cleaving enzyme 1 inhibitors by using machine learning methods.

Molecular mechanism underlying effect of D93 and D289 protonation states on inhibitor-BACE1 binding: exploration from multiple independent Gaussian accelerated molecular dynamics and deep learning.

Enhanced prediction of beta-secretase inhibitory compounds with mol2vec technique and machine learning algorithms.

Natural compounds for Alzheimer's prevention and treatment: Integrating SELFormer-based computational screening with experimental validation.

Graph and Multi-Level Sequence Fusion Learning for Predicting the Molecular Activity of BACE-1 Inhibitors.

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