Movatterモバイル変換


[0]ホーム

URL:


Medina-Franco, 2021 - Google Patents

Grand challenges of computer-aided drug design: the road ahead

Medina-Franco, 2021

ViewHTML
Document ID
7310653991079167100
Author
Medina-Franco J
Publication year
Publication venue
Frontiers in Drug Discovery

External Links

Snippet

The chemical space itself, including its visualization, has been fundamental in decision making and analyzing the advances in the drug discovery process (Reymond, 2015). The searchable chemical space offers a vast number of possibilities to find hit compounds, in …
Continue reading atwww.frontiersin.org (HTML) (other versions)

Classifications

The classifications are assigned by a computer and are not a legal conclusion. Google has not performed a legal analysis and makes no representation as to the accuracy of the classifications listed.
    • 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
    • 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
    • G06F19/18Bioinformatics, i.e. methods or systems for genetic or protein-related data processing in computational molecular biology for functional genomics or proteomics, e.g. genotype-phenotype associations, linkage disequilibrium, population genetics, binding site identification, mutagenesis, genotyping or genome annotation, protein-protein interactions or protein-nucleic acid interactions
    • 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
    • G06F17/20Handling natural language data
    • G06F17/21Text processing
    • G06F17/24Editing, e.g. insert/delete
    • 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
    • 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
    • G06F19/12Bioinformatics, i.e. methods or systems for genetic or protein-related data processing in computational molecular biology for modelling or simulation in systems biology, e.g. probabilistic or dynamic models, gene-regulatory networks, protein interaction networks or metabolic networks
    • 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
    • G06F19/10Bioinformatics, i.e. methods or systems for genetic or protein-related data processing in computational molecular biology
    • G06F19/22Bioinformatics, i.e. methods or systems for genetic or protein-related data processing in computational molecular biology for sequence comparison involving nucleotides or amino acids, e.g. homology search, motif or SNP [Single-Nucleotide Polymorphism] discovery or sequence alignment
    • GPHYSICS
    • G06COMPUTING; CALCULATING; COUNTING
    • G06FELECTRICAL DIGITAL DATA PROCESSING
    • G06F17/00Digital computing or data processing equipment or methods, specially adapted for specific functions
    • G06F17/20Handling natural language data
    • G06F17/21Text processing
    • G06F17/22Manipulating or registering by use of codes, e.g. in sequence of text characters
    • 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
    • G06F19/24Bioinformatics, i.e. methods or systems for genetic or protein-related data processing in computational molecular biology for machine learning, data mining or biostatistics, e.g. pattern finding, knowledge discovery, rule extraction, correlation, clustering or classification
    • 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
    • G06F19/702Chemoinformatics, i.e. data processing methods or systems for the retrieval, analysis, visualisation, or storage of physicochemical or structural data of chemical compounds for analysis and planning of chemical reactions and syntheses, e.g. synthesis design, reaction prediction, mechanism elucidation
    • GPHYSICS
    • G06COMPUTING; CALCULATING; COUNTING
    • G06FELECTRICAL DIGITAL DATA PROCESSING
    • G06F17/00Digital computing or data processing equipment or methods, specially adapted for specific functions
    • G06F17/20Handling natural language data
    • G06F17/27Automatic analysis, e.g. parsing
    • 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
    • G06F17/00Digital computing or data processing equipment or methods, specially adapted for specific functions
    • G06F17/30Information retrieval; Database structures therefor; File system structures therefor
    • 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
    • G06Q50/00Systems or methods specially adapted for a specific business sector, e.g. utilities or tourism
    • G06Q50/10Services
    • G06Q50/22Health care, e.g. hospitals; Social work
    • GPHYSICS
    • G06COMPUTING; CALCULATING; COUNTING
    • G06FELECTRICAL DIGITAL DATA PROCESSING
    • G06F8/00Arrangements for software engineering
    • G06F8/70Software maintenance or management
    • GPHYSICS
    • G06COMPUTING; CALCULATING; COUNTING
    • G06FELECTRICAL DIGITAL DATA PROCESSING
    • G06F9/00Arrangements for programme control, e.g. control unit
    • G06F9/06Arrangements for programme control, e.g. control unit using stored programme, i.e. using internal store of processing equipment to receive and retain programme
    • 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

Similar Documents

PublicationPublication DateTitle
Medina-FrancoGrand challenges of computer-aided drug design: the road ahead
Bonner et al.A review of biomedical datasets relating to drug discovery: a knowledge graph perspective
Schaduangrat et al.Towards reproducible computational drug discovery
Napolitano et al.gene2drug: a computational tool for pathway-based rational drug repositioning
Capuzzi et al.Chembench: a publicly accessible, integrated cheminformatics portal
Culhane et al.MADE4: an R package for multivariate analysis of gene expression data
Shan et al.Prediction of CYP450 enzyme–substrate selectivity based on the network-based label space division method
Ye et al.Improving docking-based virtual screening ability by integrating multiple energy auxiliary terms from molecular docking scoring
Attwood et al.Utopia documents: linking scholarly literature with research data
Jinsong et al.Molecular fragmentation as a crucial step in the AI-based drug development pathway
Perovic et al.IDPpi: Protein-protein interaction analyses of human intrinsically disordered proteins
Saifi et al.Artificial intelligence and cheminformatics tools: a contribution to the drug development and chemical science
Ji et al.Comprehensive assessment of nine target prediction web services: which should we choose for target fishing?
US20030176978A1 (en)System and method for simulating cellular biochemical pathways
Tuvi‐Arad et al.Technology in the service of pedagogy: Teaching with chemistry databases
Senapathi et al.Biomolecular reaction and interaction dynamics global environment (BRIDGE)
Radusky et al.pyFoldX: enabling biomolecular analysis and engineering along structural ensembles
Ikeda et al.DLiP-PPI library: An integrated chemical database of small-to-medium-sized molecules targeting protein–protein interactions
Ferreira et al.AI-Driven Drug Discovery: A Comprehensive Review
Jamrozik et al.ADMET-PrInt: evaluation of ADMET properties: prediction and interpretation
Pradhan et al.The future of ChatGPT in medicinal chemistry: harnessing AI for accelerated drug discovery
RudrapalComputational Methods for Rational Drug Design
Saldivar-González et al.A spanish chemoinformatics GitBook for chemical data retrieval and analysis using Python programming
Azevedo et al.In silico drug repurposing by combining machine learning classification model and molecular dynamics to identify a potential OGT inhibitor
Tripathi et al.Computational resources and chemoinformatics for translational health research

[8]
ページ先頭

©2009-2025 Movatter.jp