AIMC Topic: Cathepsins

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Machine-Learning-Assisted Rational Design of Si─Rhodamine as Cathepsin-pH-Activated Probe for Accurate Fluorescence Navigation.

Advanced materials (Deerfield Beach, Fla.) May 31, 2024
High-performance fluorescent probes stand as indispensable tools in fluorescence-guided imaging, and are crucial for precise delineation of focal tissue while minimizing unnecessary removal of healthy tissue. Herein, machine-learning-assisted strateg...
Cathepsins Optical Imaging Rhodamines Machine Learning Liver Neoplasms Carcinoma, Hepatocellular Fluorescent Dyes Hydrogen-Ion Concentration Silicon Humans
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MathDL: mathematical deep learning for D3R Grand Challenge 4.

Journal of computer-aided molecular design Nov 16, 2019
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...
Cathepsins Thermodynamics Small Molecule Libraries Deep Learning Protein Binding Ligands Amyloid Precursor Protein Secretases Aspartic Acid Endopeptidases Binding Sites Humans Molecular Docking Simulation Drug Design
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Exploring fragment-based target-specific ranking protocol with machine learning on cathepsin S.

Journal of computer-aided molecular design Nov 15, 2019
Cathepsin S (CatS), a member of cysteine cathepsin proteases, has been well studied due to its significant role in many pathological processes, including arthritis, cancer and cardiovascular diseases. CatS inhibitors have been included in D3R-GC3 for...
Humans Machine Learning Databases, Protein Ligands Crystallography, X-Ray Molecular Docking Simulation Computer-Aided Design Protein Binding Thermodynamics Cathepsins Protein Conformation Binding Sites
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Mathematical deep learning for pose and binding affinity prediction and ranking in D3R Grand Challenges.

Journal of computer-aided molecular design Aug 16, 2018
Advanced mathematics, such as multiscale weighted colored subgraph and element specific persistent homology, and machine learning including deep neural networks were integrated to construct mathematical deep learning models for pose and binding affin...
Molecular Docking Simulation Protein Kinases Thermodynamics Ligands Cathepsins Crystallography, X-Ray Protein Conformation Receptors, Cytoplasmic and Nuclear Binding Sites Computer-Aided Design Drug Design Deep Learning Protein Binding Databases, Protein
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Convolutional neural network scoring and minimization in the D3R 2017 community challenge.

Journal of computer-aided molecular design Jul 10, 2018
We assess the ability of our convolutional neural network (CNN)-based scoring functions to perform several common tasks in the domain of drug discovery. These include correctly identifying ligand poses near and far from the true binding mode when giv...
Structure-Activity Relationship Neural Networks, Computer Ligands Protein Conformation Binding Sites Drug Discovery Algorithms Cathepsins Protein Binding Molecular Docking Simulation Databases, Protein
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Exploring therapeutic and diagnostic potential of cysteine cathepsin as targets for cancer therapy with nanomedicine.

International journal of biological macromolecules Jun 1, 2025
Cysteine cathepsins have been discovered to be substantially expressed in multiple types of cancer. They play a key role in the progression and growth of these cancers, rendering them appealing targets for nanoscale delivery and noninvasive diagnosti...
Humans Drug Delivery Systems Nanomedicine Animals Molecular Targeted Therapy Neoplasms Cathepsins Nanoparticles
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[Effect of jianpi-jiedu formula on tumor angiogenesis-relevant genes expression in colorectal cancer].

Zhong nan da xue xue bao. Yi xue ban = Journal of Central South University. Medical sciences Dec 28, 2016
To investigate the effect of the jianpi-jiedu formula (JPJD) on the expression of angiogenesis-relevant genes in colon cancer.
 Methods: Crude extract was obtained from JPJD by water extract method. The effect of JPJD crude extract on colon cancer ce...
Down-Regulation Signal Transduction Up-Regulation Drugs, Chinese Herbal Receptors, Urokinase Plasminogen Activator Cathepsins Blotting, Western Cathepsin B Neovascularization, Pathologic Animals Sphingomyelin Phosphodiesterase Hypoxia-Inducible Factor 1, alpha Subunit Tumor Suppressor Protein p53 Humans Integrin alpha Chains Gene Expression Profiling TOR Serine-Threonine Kinases Colorectal Neoplasms Cell Line, Tumor STAT3 Transcription Factor Vascular Endothelial Growth Factor A
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