Nothing Special   »   [go: up one dir, main page]

Aguilera-Mendoza et al., 2020 - Google Patents

Automatic construction of molecular similarity networks for visual graph mining in chemical space of bioactive peptides: an unsupervised learning approach

Aguilera-Mendoza et al., 2020

View HTML
Document ID
3626385239516336543
Author
Aguilera-Mendoza L
Marrero-Ponce Y
Garcia-Jacas C
Chavez E
Beltran J
Guillen-Ramirez H
Brizuela C
Publication year
Publication venue
Scientific reports

External Links

Snippet

The increasing interest in bioactive peptides with therapeutic potentials has been reflected in a large variety of biological databases published over the last years. However, the knowledge discovery process from these heterogeneous data sources is a nontrivial task …
Continue reading at www.nature.com (HTML) (other versions)

Classifications

    • GPHYSICS
    • G06COMPUTING; CALCULATING; COUNTING
    • G06FELECTRICAL DIGITAL DATA PROCESSING
    • G06F17/00Digital computing or data processing equipment or methods, specially adapted for specific functions
    • G06F17/30Information retrieval; Database structures therefor; File system structures therefor
    • G06F17/30286Information retrieval; Database structures therefor; File system structures therefor in structured data stores
    • G06F17/30587Details of specialised database models
    • GPHYSICS
    • G06COMPUTING; CALCULATING; COUNTING
    • G06FELECTRICAL DIGITAL DATA PROCESSING
    • G06F19/00Digital computing or data processing equipment or methods, specially adapted for specific applications
    • G06F19/10Bioinformatics, i.e. methods or systems for genetic or protein-related data processing in computational molecular biology
    • G06F19/16Bioinformatics, i.e. methods or systems for genetic or protein-related data processing in computational molecular biology for molecular structure, e.g. structure alignment, structural or functional relations, protein folding, domain topologies, drug targeting using structure data, involving two-dimensional or three-dimensional structures
    • GPHYSICS
    • G06COMPUTING; CALCULATING; COUNTING
    • G06FELECTRICAL DIGITAL DATA PROCESSING
    • G06F17/00Digital computing or data processing equipment or methods, specially adapted for specific functions
    • G06F17/30Information retrieval; Database structures therefor; File system structures therefor
    • G06F17/30861Retrieval from the Internet, e.g. browsers
    • GPHYSICS
    • G06COMPUTING; CALCULATING; COUNTING
    • G06FELECTRICAL DIGITAL DATA PROCESSING
    • G06F17/00Digital computing or data processing equipment or methods, specially adapted for specific functions
    • G06F17/30Information retrieval; Database structures therefor; File system structures therefor
    • G06F17/30943Information retrieval; Database structures therefor; File system structures therefor details of database functions independent of the retrieved data type
    • G06F17/30994Browsing or visualization
    • GPHYSICS
    • G06COMPUTING; CALCULATING; COUNTING
    • G06FELECTRICAL DIGITAL DATA PROCESSING
    • G06F19/00Digital computing or data processing equipment or methods, specially adapted for specific applications
    • G06F19/10Bioinformatics, i.e. methods or systems for genetic or protein-related data processing in computational molecular biology
    • G06F19/28Bioinformatics, i.e. methods or systems for genetic or protein-related data processing in computational molecular biology for programming tools or database systems, e.g. ontologies, heterogeneous data integration, data warehousing or computing architectures
    • GPHYSICS
    • G06COMPUTING; CALCULATING; COUNTING
    • G06FELECTRICAL DIGITAL DATA PROCESSING
    • G06F17/00Digital computing or data processing equipment or methods, specially adapted for specific functions
    • G06F17/30Information retrieval; Database structures therefor; File system structures therefor
    • G06F17/3061Information retrieval; Database structures therefor; File system structures therefor of unstructured textual data
    • GPHYSICS
    • G06COMPUTING; CALCULATING; COUNTING
    • G06FELECTRICAL DIGITAL DATA PROCESSING
    • G06F19/00Digital computing or data processing equipment or methods, specially adapted for specific applications
    • G06F19/70Chemoinformatics, i.e. data processing methods or systems for the retrieval, analysis, visualisation, or storage of physicochemical or structural data of chemical compounds
    • G06F19/706Chemoinformatics, i.e. data processing methods or systems for the retrieval, analysis, visualisation, or storage of physicochemical or structural data of chemical compounds for drug design with the emphasis on a therapeutic agent, e.g. ligand-biological target interactions, pharmacophore generation
    • GPHYSICS
    • G06COMPUTING; CALCULATING; COUNTING
    • G06FELECTRICAL DIGITAL DATA PROCESSING
    • G06F19/00Digital computing or data processing equipment or methods, specially adapted for specific applications
    • G06F19/30Medical informatics, i.e. computer-based analysis or dissemination of patient or disease data
    • G06F19/34Computer-assisted medical diagnosis or treatment, e.g. computerised prescription or delivery of medication or diets, computerised local control of medical devices, medical expert systems or telemedicine
    • GPHYSICS
    • G06COMPUTING; CALCULATING; COUNTING
    • G06FELECTRICAL DIGITAL DATA PROCESSING
    • G06F19/00Digital computing or data processing equipment or methods, specially adapted for specific applications
    • G06F19/30Medical informatics, i.e. computer-based analysis or dissemination of patient or disease data
    • G06F19/32Medical data management, e.g. systems or protocols for archival or communication of medical images, computerised patient records or computerised general medical references
    • GPHYSICS
    • G06COMPUTING; CALCULATING; COUNTING
    • G06FELECTRICAL DIGITAL DATA PROCESSING
    • G06F19/00Digital computing or data processing equipment or methods, specially adapted for specific applications
    • G06F19/70Chemoinformatics, i.e. data processing methods or systems for the retrieval, analysis, visualisation, or storage of physicochemical or structural data of chemical compounds
    • G06F19/708Chemoinformatics, i.e. data processing methods or systems for the retrieval, analysis, visualisation, or storage of physicochemical or structural data of chemical compounds for data visualisation, e.g. molecular structure representations, graphics generation, display of maps or networks or other visual representations
    • GPHYSICS
    • G06COMPUTING; CALCULATING; COUNTING
    • G06KRECOGNITION OF DATA; PRESENTATION OF DATA; RECORD CARRIERS; HANDLING RECORD CARRIERS
    • G06K9/00Methods or arrangements for reading or recognising printed or written characters or for recognising patterns, e.g. fingerprints
    • G06K9/62Methods or arrangements for recognition using electronic means
    • G06K9/6217Design or setup of recognition systems and techniques; Extraction of features in feature space; Clustering techniques; Blind source separation
    • GPHYSICS
    • G06COMPUTING; CALCULATING; COUNTING
    • G06NCOMPUTER SYSTEMS BASED ON SPECIFIC COMPUTATIONAL MODELS
    • G06N99/00Subject matter not provided for in other groups of this subclass
    • G06N99/005Learning machines, i.e. computer in which a programme is changed according to experience gained by the machine itself during a complete run
    • GPHYSICS
    • G06COMPUTING; CALCULATING; COUNTING
    • G06FELECTRICAL DIGITAL DATA PROCESSING
    • G06F15/00Digital computers in general; Data processing equipment in general
    • G06F15/18Digital computers in general; Data processing equipment in general in which a programme is changed according to experience gained by the computer itself during a complete run; Learning machines
    • GPHYSICS
    • G06COMPUTING; CALCULATING; COUNTING
    • G06NCOMPUTER SYSTEMS BASED ON SPECIFIC COMPUTATIONAL MODELS
    • G06N5/00Computer systems utilising knowledge based models
    • GPHYSICS
    • G06COMPUTING; CALCULATING; COUNTING
    • G06FELECTRICAL DIGITAL DATA PROCESSING
    • G06F3/00Input arrangements for transferring data to be processed into a form capable of being handled by the computer; Output arrangements for transferring data from processing unit to output unit, e.g. interface arrangements
    • GPHYSICS
    • G06COMPUTING; CALCULATING; COUNTING
    • G06QDATA PROCESSING SYSTEMS OR METHODS, SPECIALLY ADAPTED FOR ADMINISTRATIVE, COMMERCIAL, FINANCIAL, MANAGERIAL, SUPERVISORY OR FORECASTING PURPOSES; SYSTEMS OR METHODS SPECIALLY ADAPTED FOR ADMINISTRATIVE, COMMERCIAL, FINANCIAL, MANAGERIAL, SUPERVISORY OR FORECASTING PURPOSES, NOT OTHERWISE PROVIDED FOR
    • G06Q10/00Administration; Management
    • GPHYSICS
    • G06COMPUTING; CALCULATING; COUNTING
    • G06NCOMPUTER SYSTEMS BASED ON SPECIFIC COMPUTATIONAL MODELS
    • G06N3/00Computer systems based on biological models
    • GPHYSICS
    • G06COMPUTING; CALCULATING; COUNTING
    • G06TIMAGE DATA PROCESSING OR GENERATION, IN GENERAL

Similar Documents

Publication Publication Date Title
Aguilera-Mendoza et al. Automatic construction of molecular similarity networks for visual graph mining in chemical space of bioactive peptides: an unsupervised learning approach
Nguyen et al. Mathematical deep learning for pose and binding affinity prediction and ranking in D3R Grand Challenges
Torng et al. 3D deep convolutional neural networks for amino acid environment similarity analysis
Cang et al. Representability of algebraic topology for biomolecules in machine learning based scoring and virtual screening
Ragoza et al. Protein–ligand scoring with convolutional neural networks
Higham et al. Fitting a geometric graph to a protein–protein interaction network
Nguyen et al. Perceiver CPI: a nested cross-attention network for compound–protein interaction prediction
Wellawatte et al. A perspective on explanations of molecular prediction models
Wang et al. A heterogeneous network-based method with attentive meta-path extraction for predicting drug–target interactions
Niazi et al. Recent advances in machine-learning-based chemoinformatics: a comprehensive review
US11436246B2 (en) Generating enhanced graphical user interfaces for presentation of anti-infective design spaces for selecting drug candidates
Andronov et al. Exploring chemical reaction space with reaction difference fingerprints and parametric t-SNE
Kim et al. Bayesian neural network with pretrained protein embedding enhances prediction accuracy of drug-protein interaction
US20230290114A1 (en) System and method for pharmacophore-conditioned generation of molecules
Wee et al. Persistent Dirac for molecular representation
Liu et al. Persistent path-spectral (PPS) based machine learning for protein–ligand binding affinity prediction
Scantlebury et al. A small step toward generalizability: training a machine learning scoring function for structure-based virtual screening
Madeddu et al. A feature-learning-based method for the disease-gene prediction problem
Hussin et al. Traditional machine learning and big data analytics in virtual screening: a comparative study
Nguyen et al. MulinforCPI: enhancing precision of compound–protein interaction prediction through novel perspectives on multi-level information integration
Chen et al. ClusterX: a novel representation learning-based deep clustering framework for accurate visual inspection in virtual screening
Vigil-Vásquez et al. De novo prediction of drug targets and candidates by chemical similarity-guided network-based inference
Wang et al. Drug–target interaction prediction through fine-grained selection and bidirectional random walk methodology
Zhu et al. Learning protein embedding to improve protein fold recognition using deep metric learning
Brown et al. Generation and display of activity-weighted chemical hyperstructures