about
Beware of q2!Data set modelability by QSARRational selection of training and test sets for the development of validated QSAR models.Predictive QSAR modeling workflow, model applicability domains, and virtual screening.Differentiation of AmpC beta-lactamase binders vs. decoys using classification kNN QSAR modeling and application of the QSAR classifier to virtual screening.Combinatorial QSAR modeling of specificity and subtype selectivity of ligands binding to serotonin receptors 5HT1E and 5HT1F.Development, validation, and use of quantitative structure-activity relationship models of 5-hydroxytryptamine (2B) receptor ligands to identify novel receptor binders and putative valvulopathic compounds among common drugs.A novel automated lazy learning QSAR (ALL-QSAR) approach: method development, applications, and virtual screening of chemical databases using validated ALL-QSAR models.A novel two-step hierarchical quantitative structure-activity relationship modeling work flow for predicting acute toxicity of chemicals in rodentsDevelopment of quantitative structure-binding affinity relationship models based on novel geometrical chemical descriptors of the protein-ligand interfaces.Application of quantitative structure-activity relationship models of 5-HT1A receptor binding to virtual screening identifies novel and potent 5-HT1A ligands.Discovery of novel antimalarial compounds enabled by QSAR-based virtual screening.Antitumor agents. 213. Modeling of epipodophyllotoxin derivatives using variable selection k nearest neighbor QSAR method.Quantitative structure-property relationship modeling of remote liposome loading of drugs.Integrative chemical-biological read-across approach for chemical hazard classification.QSAR modeling of the blood-brain barrier permeability for diverse organic compounds.Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection.QSAR modeling using chirality descriptors derived from molecular topology.Does rational selection of training and test sets improve the outcome of QSAR modeling?Quantitative structure-activity relationship analysis of pyridinone HIV-1 reverse transcriptase inhibitors using the k nearest neighbor method and QSAR-based database mining.Application of predictive QSAR models to database mining: identification and experimental validation of novel anticonvulsant compounds.Development and validation of k-nearest-neighbor QSPR models of metabolic stability of drug candidates.Novel ligands for the human histamine H1 receptor: synthesis, pharmacology, and comparative molecular field analysis studies of 2-dimethylamino-5-(6)-phenyl-1,2,3,4-tetrahydronaphthalenes.Combinatorial QSAR of ambergris fragrance compounds.Novel ZE-isomerism descriptors derived from molecular topology and their application to QSAR analysis.Simple yet accurate prediction method for sublimation enthalpies of organic contaminants using their molecular structure
P50
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P50
name
Alexander Golbraikh
@en
Alexander Golbraikh
@nl
type
label
Alexander Golbraikh
@en
Alexander Golbraikh
@nl
prefLabel
Alexander Golbraikh
@en
Alexander Golbraikh
@nl