PaDEL-descriptor: An open source software to calculate molecular descriptors and fingerprints
about
A Survey of Quantitative Descriptions of Molecular StructureMS-DIAL: data-independent MS/MS deconvolution for comprehensive metabolome analysisChemDes: an integrated web-based platform for molecular descriptor and fingerprint computationPrediction of the potency of mammalian cyclooxygenase inhibitors with ensemble proteochemometric modeling.Robust optimization of SVM hyperparameters in the classification of bioactive compoundsChemically Aware Model Builder (camb): an R package for property and bioactivity modelling of small moleculesADMET evaluation in drug discovery: 15. Accurate prediction of rat oral acute toxicity using relevance vector machine and consensus modelingReliable estimation of prediction errors for QSAR models under model uncertainty using double cross-validationExamining the predictive accuracy of the novel 3D N-linear algebraic molecular codifications on benchmark datasetseTOXlab, an open source modeling framework for implementing predictive models in production environmentsSynergy Maps: exploring compound combinations using network-based visualizationIntegrated Computational Solution for Predicting Skin Sensitization Potential of MoleculesA two-step target binding and selectivity support vector machines approach for virtual screening of dopamine receptor subtype-selective ligandsUse of natural products as chemical library for drug discovery and network pharmacologyMachine learning prediction of cancer cell sensitivity to drugs based on genomic and chemical propertiesVirtual screening models for prediction of HIV-1 RT associated RNase H inhibitionQSAR-based models for designing quinazoline/imidazothiazoles/pyrazolopyrimidines based inhibitors against wild and mutant EGFRAsymmetric clustering index in a case study of 5-HT1A receptor ligandsQSAR based model for discriminating EGFR inhibitors and non-inhibitors using Random forestChecking the STEP-Associated Trafficking and Internalization of Glutamate Receptors for Reduced Cognitive Deficits: A Machine Learning Approach-Based Cheminformatics Study and Its Application for Drug RepurposingPredicting Anticancer Drug Responses Using a Dual-Layer Integrated Cell Line-Drug Network ModelAverage Information Content Maximization--A New Approach for Fingerprint Hybridization and ReductionPrediction of selective estrogen receptor beta agonist using open data and machine learning approachOpen source molecular modelingSkinSensDB: a curated database for skin sensitization assaysQuantitative structure-activity relationship and molecular docking studies of a series of quinazolinonyl analogues as inhibitors of gamma amino butyric acid aminotransferaseScreening lifespan-extending drugs in Caenorhabditis elegans via label propagation on drug-protein networksConformation-Independent QSPR Approach for the Soil Sorption Coefficient of Heterogeneous CompoundsCERAPP: Collaborative Estrogen Receptor Activity Prediction ProjectExploring the chemical space of influenza neuraminidase inhibitorsComprehensive identification of sphingolipid species by in silico retention time and tandem mass spectral libraryThe Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searchingDeep learning for computational chemistry.MycPermCheck: the Mycobacterium tuberculosis permeability prediction tool for small molecules.MALDI Mass Spectrometry Imaging for Visualizing In Situ Metabolism of Endogenous Metabolites and Dietary PhytochemicalsAn efficient algorithm coupled with synthetic minority over-sampling technique to classify imbalanced PubChem BioAssay data.Sparse group factor analysis for biclustering of multiple data sources.Limited options for low-global-warming-potential refrigerants.Computational predictive models for P-glycoprotein inhibition of in-house chalcone derivatives and drug-bank compounds.CarcinoPred-EL: Novel models for predicting the carcinogenicity of chemicals using molecular fingerprints and ensemble learning methods.
P2860
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P2860
PaDEL-descriptor: An open source software to calculate molecular descriptors and fingerprints
description
2010 nî lūn-bûn
@nan
2010 թուականի Դեկտեմբերին հրատարակուած գիտական յօդուած
@hyw
2010 թվականի դեկտեմբերին հրատարակված գիտական հոդված
@hy
2010年の論文
@ja
2010年論文
@yue
2010年論文
@zh-hant
2010年論文
@zh-hk
2010年論文
@zh-mo
2010年論文
@zh-tw
2010年论文
@wuu
name
PaDEL-descriptor: An open sour ...... r descriptors and fingerprints
@ast
PaDEL-descriptor: An open sour ...... r descriptors and fingerprints
@en
PaDEL-descriptor: An open sour ...... r descriptors and fingerprints
@nl
type
label
PaDEL-descriptor: An open sour ...... r descriptors and fingerprints
@ast
PaDEL-descriptor: An open sour ...... r descriptors and fingerprints
@en
PaDEL-descriptor: An open sour ...... r descriptors and fingerprints
@nl
prefLabel
PaDEL-descriptor: An open sour ...... r descriptors and fingerprints
@ast
PaDEL-descriptor: An open sour ...... r descriptors and fingerprints
@en
PaDEL-descriptor: An open sour ...... r descriptors and fingerprints
@nl
P3181
P356
P1476
PaDEL-descriptor: An open sour ...... r descriptors and fingerprints
@en
P2093
Chun Wei Yap
P304
P3181
P356
10.1002/JCC.21707
P407
P577
2010-12-17T00:00:00Z