A novel automated lazy learning QSAR (ALL-QSAR) approach: method development, applications, and virtual screening of chemical databases using validated ALL-QSAR models.
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Applying linear and non-linear methods for parallel prediction of volume of distribution and fraction of unbound drugDevelopment of pharmacophore similarity-based quantitative activity hypothesis and its applicability domain: applied on a diverse data-set of HIV-1 integrase inhibitors.Neural Networks for the Prediction of Organic Chemistry Reactions.Use of cell viability assay data improves the prediction accuracy of conventional quantitative structure-activity relationship models of animal carcinogenicity.Cheminformatics-aided discovery of small-molecule Protein-Protein Interaction (PPI) dual inhibitors of Tumor Necrosis Factor (TNF) and Receptor Activator of NF-κB Ligand (RANKL).Estimation of acute oral toxicity in rat using local lazy learningTuning HERG out: antitarget QSAR models for drug developmentCurated human hyperbilirubinemia data and the respective OATP1B1 and 1B3 inhibition predictionsDiscovery of geranylgeranyltransferase-I inhibitors with novel scaffolds by the means of quantitative structure-activity relationship modeling, virtual screening, and experimental validation.Antitumor agents 252. Application of validated QSAR models to database mining: discovery of novel tylophorine derivatives as potential anticancer agents.Molecular networks in drug discovery.Recent development of anticancer therapeutics targeting Akt.Per aspera ad astra: application of Simplex QSAR approach in antiviral research.QSAR and 3D-QSAR studies applied to compounds with anticonvulsant activity.Scoring and lessons learned with the CSAR benchmark using an improved iterative knowledge-based scoring function.Existing and Developing Approaches for QSAR Analysis of Mixtures.Discovery of New Anti-Schistosomal Hits by Integration of QSAR-Based Virtual Screening and High Content Screening.Computational strategies to explore antimalarial thiazine alkaloid lead compounds based on an Australian marine sponge Plakortis Lita.In silico Prediction of Aqueous Solubility: a Comparative Study of Local and Global Predictive Models.The Development of Novel Chemical Fragment-Based Descriptors Using Frequent Common Subgraph Mining Approach and Their Application in QSAR Modeling.Predictivity of Simulated ADME AutoQSAR Models over Time.Discovery of novel antimalarial compounds enabled by QSAR-based virtual screening.Exploring structural requirements for peripherally acting 1,5-diaryl pyrazole-containing cannabinoid 1 receptor antagonists for the treatment of obesity.A lazy learning-based QSAR classification study for screening potential histone deacetylase 8 (HDAC8) inhibitors.Comprehensive Modeling and Discovery of Mebendazole as a Novel TRAF2- and NCK-interacting Kinase InhibitorDiverse models for anti-HIV activity of purine nucleoside analogs.Searching for anthranilic acid-based thumb pocket 2 HCV NS5B polymerase inhibitors through a combination of molecular docking, 3D-QSAR and virtual screening.A critical assessment of combined ligand- and structure-based approaches to HERG channel blocker modeling.Computational modeling of novel inhibitors targeting the Akt pleckstrin homology domainPredicting Drug-Induced Cholestasis with the Help of Hepatic Transporters-An in Silico Modeling Approach.QSAR models for removal rates of organic pollutants adsorbed by in situ formed manganese dioxide under acid condition.Six global and local QSPR models of aqueous solubility at pH = 7.4 based on structural similarity and physicochemical descriptors.An automated framework for QSAR model building.Glutamine: fructose-6-phosphate amidotransferase (GFAT): homology modelling and designing of new inhibitors using pharmacophore and docking based hierarchical virtual screening protocol.Imidazo[1,2-a]pyrazine inhibitors of phosphoinositide 3-kinase alpha (PI3Kα): 3D-QSAR analysis utilizing the Hybrid Monte Carlo algorithm to refine receptor-ligand complexes for molecular alignment.Alchemical derivatives of reaction energetics.A hierarchical clustering methodology for the estimation of toxicity.HIVprotI: an integrated web based platform for prediction and design of HIV proteins inhibitors.In silico exploration of c-KIT inhibitors by pharmaco-informatics methodology: pharmacophore modeling, 3D QSAR, docking studies, and virtual screening.A combined 3D-QSAR and molecular docking strategy to understand the binding mechanism of (V600E)B-RAF inhibitors.
P2860
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P2860
A novel automated lazy learning QSAR (ALL-QSAR) approach: method development, applications, and virtual screening of chemical databases using validated ALL-QSAR models.
description
2006 nî lūn-bûn
@nan
2006年の論文
@ja
2006年論文
@yue
2006年論文
@zh-hant
2006年論文
@zh-hk
2006年論文
@zh-mo
2006年論文
@zh-tw
2006年论文
@wuu
2006年论文
@zh
2006年论文
@zh-cn
name
A novel automated lazy learnin ...... ing validated ALL-QSAR models.
@en
type
label
A novel automated lazy learnin ...... ing validated ALL-QSAR models.
@en
prefLabel
A novel automated lazy learnin ...... ing validated ALL-QSAR models.
@en
P2093
P2860
P356
P1476
A novel automated lazy learnin ...... ing validated ALL-QSAR models.
@en
P2093
Harold Kohn
Scott Oloff
Shuxing Zhang
P2860
P304
P356
10.1021/CI060132X
P577
2006-09-01T00:00:00Z