Lista de obras -

A molecular mechanism for the cleavage of a disulfide bond as the primary function of agonist binding to G-protein-coupled receptors based on theoretical calculations supported by experiments

scientific article published on 01 April 1999

A novel automated lazy learning QSAR (ALL-QSAR) approach: method development, applications, and virtual screening of chemical databases using validated ALL-QSAR models

artículo científico publicado en 2006

A novel two-step hierarchical quantitative structure-activity relationship modeling work flow for predicting acute toxicity of chemicals in rodents

artículo científico publicado en 2009

Antitumor agents. 213. Modeling of epipodophyllotoxin derivatives using variable selection k nearest neighbor QSAR method

artículo científico publicado en 2002

Application of predictive QSAR models to database mining: identification and experimental validation of novel anticonvulsant compounds

artículo científico publicado en 2004

Application of quantitative structure-activity relationship models of 5-HT1A receptor binding to virtual screening identifies novel and potent 5-HT1A ligands

artículo científico publicado en 2014

Beware of q2!

artículo científico publicado en 2002

Combinatorial QSAR modeling of P-glycoprotein substrates

scientific article published on 01 May 2006

Combinatorial QSAR modeling of specificity and subtype selectivity of ligands binding to serotonin receptors 5HT1E and 5HT1F.

artículo científico publicado en 2008

Combinatorial QSAR of ambergris fragrance compounds

artículo científico publicado en 2004

Conformational features responsible for the binding of cyclic analogues of enkephalin to opioid receptors. III. Probable binding conformations of mu-agonists with phenylalanine in position 3.

artículo científico publicado en 1991

Data set modelability by QSAR

artículo científico publicado en 2014

Development and validation of k-nearest-neighbor QSPR models of metabolic stability of drug candidates

artículo científico publicado en 2003

Development of quantitative structure-binding affinity relationship models based on novel geometrical chemical descriptors of the protein-ligand interfaces

artículo científico publicado en 2006

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

artículo científico publicado en 2010

Differentiation of AmpC beta-lactamase binders vs. decoys using classification kNN QSAR modeling and application of the QSAR classifier to virtual screening

artículo científico publicado en 2008

Discovery of novel antimalarial compounds enabled by QSAR-based virtual screening

artículo científico publicado en 2013

Does rational selection of training and test sets improve the outcome of QSAR modeling?

artículo científico publicado en 2012

Integrative chemical-biological read-across approach for chemical hazard classification

artículo científico publicado en 2013

Molecular dataset diversity indices and their applications to comparison of chemical databases and QSAR analysis

scientific article published on 01 March 2000

Multi-Descriptor Read Across (MuDRA): A Simple and Transparent Approach for Developing Accurate Quantitative Structure–Activity Relationship Models

article

Novel ZE-isomerism descriptors derived from molecular topology and their application to QSAR analysis

artículo científico publicado en 2002

Novel chirality descriptors derived from molecular topology

artículo científico publicado en 2001

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

artículo científico publicado en 2006

Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection

artículo científico publicado en 2002

Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection

artículo científico publicado en 2002

Predictive QSAR modeling workflow, model applicability domains, and virtual screening

artículo científico publicado en 2007

Probing of the receptor-binding sites of the H1 and H3 influenza A and influenza B virus hemagglutinins by synthetic and natural sialosides

artículo científico publicado en 1993

QSAR modeling of alpha-campholenic derivatives with sandalwood odor

scientific article published on 01 January 2003

QSAR modeling of datasets with enantioselective compounds using chirality sensitive molecular descriptors

scientific article published on 01 February 2005

QSAR modeling of the blood-brain barrier permeability for diverse organic compounds

artículo científico publicado en 2008

QSAR modeling using chirality descriptors derived from molecular topology

artículo científico publicado en 2003

Quantitative structure - property relationship modeling of remote liposome loading of drugs ⬇️

artículo científico publicado el 10 de junio de 2012

Quantitative structure-activity relationship analysis of functionalized amino acid anticonvulsant agents using k nearest neighbor and simulated annealing PLS methods

artículo científico publicado en 2002

Quantitative structure-activity relationship analysis of pyridinone HIV-1 reverse transcriptase inhibitors using the k nearest neighbor method and QSAR-based database mining

artículo científico publicado en 2005

Rank-based ant system method for non-linear QSPR analysis: QSPR studies of the solubility parameter

artículo científico publicado en 2011

Rational selection of training and test sets for the development of validated QSAR models

artículo científico publicado en 2003

Simple yet accurate prediction method for sublimation enthalpies of organic contaminants using their molecular structure

article

Validation of protein-based alignment in 3D quantitative structure-activity relationships with CoMFA models

artículo científico publicado en 2000

Value of p-Value

artículo científico publicado en 2019

Lista de obras de

A molecular mechanism for the cleavage of a disulfide bond as the primary function of agonist binding to G-protein-coupled receptors based on theoretical calculations supported by experiments

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 rodents

Antitumor agents. 213. Modeling of epipodophyllotoxin derivatives using variable selection k nearest neighbor QSAR method

Application of predictive QSAR models to database mining: identification and experimental validation of novel anticonvulsant compounds

Application of quantitative structure-activity relationship models of 5-HT1A receptor binding to virtual screening identifies novel and potent 5-HT1A ligands

Beware of q2!

Combinatorial QSAR modeling of P-glycoprotein substrates

Combinatorial QSAR modeling of specificity and subtype selectivity of ligands binding to serotonin receptors 5HT1E and 5HT1F.

Combinatorial QSAR of ambergris fragrance compounds

Conformational features responsible for the binding of cyclic analogues of enkephalin to opioid receptors. III. Probable binding conformations of mu-agonists with phenylalanine in position 3.

Data set modelability by QSAR

Development and validation of k-nearest-neighbor QSPR models of metabolic stability of drug candidates

Development of quantitative structure-binding affinity relationship models based on novel geometrical chemical descriptors of the protein-ligand interfaces

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

Differentiation of AmpC beta-lactamase binders vs. decoys using classification kNN QSAR modeling and application of the QSAR classifier to virtual screening

Discovery of novel antimalarial compounds enabled by QSAR-based virtual screening

Does rational selection of training and test sets improve the outcome of QSAR modeling?

Integrative chemical-biological read-across approach for chemical hazard classification

Molecular dataset diversity indices and their applications to comparison of chemical databases and QSAR analysis

Multi-Descriptor Read Across (MuDRA): A Simple and Transparent Approach for Developing Accurate Quantitative Structure–Activity Relationship Models

Novel ZE-isomerism descriptors derived from molecular topology and their application to QSAR analysis

Novel chirality descriptors derived from molecular topology

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

Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection

Predictive QSAR modeling based on diversity sampling of experimental datasets for the training and test set selection

Predictive QSAR modeling workflow, model applicability domains, and virtual screening

Probing of the receptor-binding sites of the H1 and H3 influenza A and influenza B virus hemagglutinins by synthetic and natural sialosides

QSAR modeling of alpha-campholenic derivatives with sandalwood odor

QSAR modeling of datasets with enantioselective compounds using chirality sensitive molecular descriptors

QSAR modeling of the blood-brain barrier permeability for diverse organic compounds

QSAR modeling using chirality descriptors derived from molecular topology

Quantitative structure - property relationship modeling of remote liposome loading of drugs ⬇️

Quantitative structure-activity relationship analysis of functionalized amino acid anticonvulsant agents using k nearest neighbor and simulated annealing PLS methods

Quantitative structure-activity relationship analysis of pyridinone HIV-1 reverse transcriptase inhibitors using the k nearest neighbor method and QSAR-based database mining

Rank-based ant system method for non-linear QSPR analysis: QSPR studies of the solubility parameter

Rational selection of training and test sets for the development of validated QSAR models

Simple yet accurate prediction method for sublimation enthalpies of organic contaminants using their molecular structure

Validation of protein-based alignment in 3D quantitative structure-activity relationships with CoMFA models

Value of p-Value