SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
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InChI, the IUPAC International Chemical IdentifierWikipedia Chemical Structure Explorer: substructure and similarity searching of molecules from WikipediaSelection of appropriate training and validation set chemicals for modelling dermal permeability by U-optimal designTowards a unifying, systems biology understanding of large-scale cellular death and destruction caused by poorly liganded iron: Parkinson's, Huntington's, Alzheimer's, prions, bactericides, chemical toxicology and others as examplesA protocol for generating a high-quality genome-scale metabolic reconstructionT3DB: a comprehensively annotated database of common toxins and their targetsChemoinformatics: Achievements and Challenges, a Personal ViewA Role for Fragment-Based Drug Design in Developing Novel Lead Compounds for Central Nervous System TargetsThe Chemistry Development Kit (CDK): an open-source Java library for Chemo- and BioinformaticsOpen PHACTS: semantic interoperability for drug discoveryCheminformaticsPREDICT: a method for inferring novel drug indications with application to personalized medicineImpact of similarity threshold on the topology of molecular similarity networks and clustering outcomes.A Mycobacterial Cyclic AMP Phosphodiesterase That Moonlights as a Modifier of Cell Wall PermeabilityChemozart: a web-based 3D molecular structure editor and visualizer platformSmiles2Monomers: a link between chemical and biological structures for polymersThe Chemical Validation and Standardization Platform (CVSP): large-scale automated validation of chemical structure datasetsAmbiguity of non-systematic chemical identifiers within and between small-molecule databasesJmol SMILES and Jmol SMARTS: specifications and applicationsA molecular fragment cheminformatics roadmap for mesoscopic simulationPubChem atom environmentsMany InChIs and quite some featInternet Databases of the Properties, Enzymatic Reactions, and Metabolism of Small Molecules-Search Options and Applications in Food ScienceA review of methods for the calculation of solution free energies and the modelling of systems in solutionIron behaving badly: inappropriate iron chelation as a major contributor to the aetiology of vascular and other progressive inflammatory and degenerative diseasesEvolutionarily conserved substrate substructures for automated annotation of enzyme superfamiliesReconstruction and validation of RefRec: a global model for the yeast molecular interaction network.Drug off-target effects predicted using structural analysis in the context of a metabolic network modelHEMD: an integrated tool of human epigenetic enzymes and chemical modulators for therapeuticsChapter 3: Small molecules and diseaseCombining machine learning systems and multiple docking simulation packages to improve docking prediction reliability for network pharmacologyAnnotated chemical patent corpus: a gold standard for text miningComputational Structure-Based De Novo Design of Hypothetical Inhibitors against the Anti- Inflammatory Target COX-2The LUX Score: A Metric for Lipidome HomologyPotential Compounds for Oral Cancer Treatment: Resveratrol, Nimbolide, Lovastatin, Bortezomib, Vorinostat, Berberine, Pterostilbene, Deguelin, Andrographolide, and ColchicineCombining QSAR Modeling and Text-Mining Techniques to Link Chemical Structures and Carcinogenic Modes of ActionBindingDB in 2015: A public database for medicinal chemistry, computational chemistry and systems pharmacologyChEMBL web services: streamlining access to drug discovery data and utilitiesThe RCSB Protein Data Bank: views of structural biology for basic and applied research and educationQSAR DataBank - an approach for the digital organization and archiving of QSAR model information
P2860
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P2860
SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
description
1988 nî lūn-bûn
@nan
1988 թուականի Փետրուարին հրատարակուած գիտական յօդուած
@hyw
1988 թվականի փետրվարին հրատարակված գիտական հոդված
@hy
1988年の論文
@ja
1988年論文
@yue
1988年論文
@zh-hant
1988年論文
@zh-hk
1988年論文
@zh-mo
1988年論文
@zh-tw
1988年论文
@wuu
name
SMILES, a chemical language an ...... methodology and encoding rules
@ast
SMILES, a chemical language an ...... methodology and encoding rules
@en
type
label
SMILES, a chemical language an ...... methodology and encoding rules
@ast
SMILES, a chemical language an ...... methodology and encoding rules
@en
prefLabel
SMILES, a chemical language an ...... methodology and encoding rules
@ast
SMILES, a chemical language an ...... methodology and encoding rules
@en
P3181
P356
P1476
SMILES, a chemical language an ...... methodology and encoding rules
@en
P2093
David Weininger
P3181
P356
10.1021/CI00057A005
P577
1988-02-01T00:00:00Z