SMILES. 2. Algorithm for generation of unique SMILES notation
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InChI, the IUPAC International Chemical IdentifierChemoinformatics: Achievements and Challenges, a Personal ViewAchieving Metabolic Flux Analysis for S. cerevisiae at a Genome-Scale: Challenges, Requirements, and ConsiderationsThe Chemistry Development Kit (CDK): an open-source Java library for Chemo- and BioinformaticsImpact of similarity threshold on the topology of molecular similarity networks and clustering outcomes.Advanced SPARQL querying in small molecule databasesA molecular fragment cheminformatics roadmap for mesoscopic simulationPubChem atom environmentsMany InChIs and quite some featEvolutionarily conserved substrate substructures for automated annotation of enzyme superfamiliesA kernel for open source drug discovery in tropical diseasesQSAR DataBank - an approach for the digital organization and archiving of QSAR model informationOn InChI and evaluating the quality of cross-reference linksTales from the war on error: the art and science of curating QSAR data.Accessing the High-Throughput Screening Data Landscape.A Java chemical structure editor supporting the Modular Chemical Descriptor Language (MCDL).PhAST: pharmacophore alignment search tool.Additive SMILES-based carcinogenicity models: Probabilistic principles in the search for robust predictionsComparative virtual screening and novelty detection for NMDA-GlycineB antagonists.Pharmacophore alignment search tool: Influence of canonical atom labeling on similarity searching.Pharmacophore alignment search tool: influence of the third dimension on text-based similarity searching.QSAR models for toxicity of organic substances to Daphnia magna built up by using the CORAL freeware.Focused enumeration and assessing the structural diversity of scaffold libraries: conformationally restricted bicyclic secondary diamines.GSA: a GPU-accelerated structure similarity algorithm and its application in progressive virtual screening.CONFECT: conformations from an expert collection of torsion patterns.Identification of new natural DNA G-quadruplex binders selected by a structure-based virtual screening approach.PUG-SOAP and PUG-REST: web services for programmatic access to chemical information in PubChem.Current Challenges in Development of a Database of Three-Dimensional Chemical Structures.Incorporating Virtual Reactions into a Logic-based Ligand-based Virtual Screening Method to Discover New LeadsA comparative study of SMILES-based compound similarity functions for drug-target interaction predictionThree-Dimensional Chemical Structure Search Using the Conformational Code for Organic Molecules (CCOM) Program.Using ChemBank to probe chemical biology.Perfluoroalkyl sulfonic and carboxylic acids: a critical review of physicochemical properties, levels and patterns in waters and wastewaters, and treatment methods.QSAR-modeling of toxicity of organometallic compounds by means of the balance of correlations for InChI-based optimal descriptors.yaInChI: modified InChI string scheme for line notation of chemical structures.Rule-Based Classification of Chemical Structures by Scaffold.Simplified molecular input-line entry system and International Chemical Identifier in the QSAR analysis of styrylquinoline derivatives as HIV-1 integrase inhibitors.Ranking REACH registered neutral, ionizable and ionic organic chemicals based on their aquatic persistency and mobility.AceDRG: a stereochemical description generator for ligands.Development and Comparison of hERG Blocker Classifiers: Assessment on Different Datasets Yields Markedly Different Results.
P2860
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P2860
SMILES. 2. Algorithm for generation of unique SMILES notation
description
1989 nî lūn-bûn
@nan
1989 թուականի Մայիսին հրատարակուած գիտական յօդուած
@hyw
1989 թվականի մայիսին հրատարակված գիտական հոդված
@hy
1989年の論文
@ja
1989年論文
@yue
1989年論文
@zh-hant
1989年論文
@zh-hk
1989年論文
@zh-mo
1989年論文
@zh-tw
1989年论文
@wuu
name
SMILES. 2. Algorithm for generation of unique SMILES notation
@ast
SMILES. 2. Algorithm for generation of unique SMILES notation
@en
type
label
SMILES. 2. Algorithm for generation of unique SMILES notation
@ast
SMILES. 2. Algorithm for generation of unique SMILES notation
@en
prefLabel
SMILES. 2. Algorithm for generation of unique SMILES notation
@ast
SMILES. 2. Algorithm for generation of unique SMILES notation
@en
P2093
P3181
P356
P1476
SMILES. 2. Algorithm for generation of unique SMILES notation
@en
P2093
Arthur Weininger
David Weininger
Joseph L. Weininger
P304
P3181
P356
10.1021/CI00062A008
P577
1989-05-01T00:00:00Z