jCompoundMapper: An open source Java library and command-line tool for chemical fingerprints - Wikidata - wikimedia - TriplyDB

jCompoundMapper: An open source Java library and command-line tool for chemical fingerprints

jCompoundMapper: An open source Java library and command-line tool for chemical fingerprints

http://www.wikidata.org/entity/Q27702187

about

ChemDes: an integrated web-based platform for molecular descriptor and fingerprint computation A ranking method for the concurrent learning of compounds with various activity profiles.Examining the predictive accuracy of the novel 3D N-linear algebraic molecular codifications on benchmark datasets ExCAPE-DB: an integrated large scale dataset facilitating Big Data analysis in chemogenomics The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching Are phylogenetic trees suitable for chemogenomics analyses of bioactivity data sets: the importance of shared active compounds and choosing a suitable data embedding method, as exemplified on Kinases.Improved pose and affinity predictions using different protocols tailored on the basis of data availability.Identification of a μ-δ opioid receptor heteromer-biased agonist with antinociceptive activity.Structure-based virtual screening of small-molecule antagonists of platelet integrin αIIbβ3 that do not prime the receptor to bind ligand Prediction of anticancer molecules using hybrid model developed on molecules screened against NCI-60 cancer cell lines.Inferring multi-target QSAR models with taxonomy-based multi-task learning.DeepSynergy: Predicting anti-cancer drug synergy with Deep Learning.Multi-Server Approach for High-Throughput Molecular Descriptors Calculation based on Multi-Linear Algebraic Maps.Exploring the QSAR's predictive truthfulness of the novel N-tuple discrete derivative indices on benchmark datasets.Conformation-dependent QSAR approach for the prediction of inhibitory activity of bromodomain modulators.New anti-inflammatory guaianes from the Atlantic hydrotherm-derived fungus Graphostroma sp. MCCC 3A00421.N-tuple topological/geometric cutoffs for 3D N-linear algebraic molecular codifications: variability, linear independence and QSAR analysis.DeepTox: Toxicity Prediction using Deep Learning

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jCompoundMapper: An open source Java library and command-line tool for chemical fingerprints

http://www.wikidata.org/entity/Q27702187

description

2011 nî lūn-bûn

@nan

2011 թուականի Յունուարին հրատարակուած գիտական յօդուած

@hyw

2011 թվականի հունվարին հրատարակված գիտական հոդված

@hy

2011年の論文

@ja

2011年論文

@yue

2011年論文

@zh-hant

2011年論文

@zh-hk

2011年論文

@zh-mo

2011年論文

@zh-tw

2011年论文

@wuu

name

jCompoundMapper: An open sourc ...... tool for chemical fingerprints

@ast

jCompoundMapper: An open sourc ...... tool for chemical fingerprints

@en

jCompoundMapper: An open sourc ...... tool for chemical fingerprints

@nl

type

label

jCompoundMapper: An open sourc ...... tool for chemical fingerprints

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jCompoundMapper: An open sourc ...... tool for chemical fingerprints

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jCompoundMapper: An open sourc ...... tool for chemical fingerprints

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prefLabel

jCompoundMapper: An open sourc ...... tool for chemical fingerprints

@ast

jCompoundMapper: An open sourc ...... tool for chemical fingerprints

@en

jCompoundMapper: An open sourc ...... tool for chemical fingerprints

@nl

P1433

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P1433

Journal of Cheminformatics

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jCompoundMapper: An open sourc ...... tool for chemical fingerprints

@en

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Andreas Jahn

http://www.w3.org/2001/XMLSchema#string

Andreas Zell

http://www.w3.org/2001/XMLSchema#string

Lars Rosenbaum

http://www.w3.org/2001/XMLSchema#string

Nikolas Fechner

http://www.w3.org/2001/XMLSchema#string

P2860

The Chemistry Development Kit (CDK): an open-source Java library for Chemo- and Bioinformatics

Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics

Optimal assignment methods for ligand-based virtual screening

Large scale study of multiple-molecule queries

The Pharmacophore Kernel for Virtual Screening with Support Vector Machines

Extended-connectivity fingerprints

"Scaffold-Hopping" by Topological Pharmacophore Search: A Contribution to Virtual Screening.

Screening for dihydrofolate reductase inhibitors using MOLPRINT 2D, a fast fragment-based method employing the naïve Bayesian classifier: limitations of the descriptor and the importance of balanced chemistry in training and test sets.

Benchmark data set for in silico prediction of Ames mutagenicity.

ChemDB: a public database of small molecules and related chemoinformatics resources.

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3

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scholarly article

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10.1186/1758-2946-3-3

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1

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Chemistry Development Kit

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3

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Georg Hinselmann

P577

2011-01-10T00:00:00Z

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49741254

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1043599090

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21219648

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open-source software

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3033338

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