Best Practices for QSAR Model Development, Validation, and Exploitation (Q28649930)

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Language	Label	Description	Also known as
English	Best Practices for QSAR Model Development, Validation, and Exploitation	scientific article

Statements

instance of

scholarly article

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review article

1 reference

stated in

Europe PubMed Central

title

Best Practices for QSAR Model Development, Validation, and Exploitation (English)

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main subject

organic chemistry

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structural biology

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drug discovery

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best practice

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based on heuristic

inferred from title

author

Alexander Tropsha

series ordinal

1

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publication date

6 July 2010

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published in

Molecular Informatics

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stated in

PubMed

volume

29

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issue

6-7

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page(s)

476-488

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cites work

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

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

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Chemistry-toxicity relationships for the effects of di- and trihydroxybenzenes to Tetrahymena pyriformis

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Discovery of geranylgeranyltransferase-I inhibitors with novel scaffolds by the means of quantitative structure-activity relationship modeling, virtual screening, and experimental validation

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The Importance of Being Earnest: Validation is the Absolute Essential for Successful Application and Interpretation of QSPR Models

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Use of comparative molecular field analysis and cluster analysis in series design

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Mechanistic applicability domains for non-animal based prediction of toxicological endpoints. QSAR analysis of the schiff base applicability domain for skin sensitization.

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Validation of counter propagation neural network models for predictive toxicology according to the OECD principles: a case study.

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Validation of a QSAR model for acute toxicity.

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Rational combinatorial library design. 2. Rational design of targeted combinatorial peptide libraries using chemical similarity probe and the inverse QSAR approaches

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Structure-toxicity relationships for benzenes evaluated with Tetrahymena pyriformis

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

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

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

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Critical assessment of QSAR models of environmental toxicity against Tetrahymena pyriformis: focusing on applicability domain and overfitting by variable selection

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How not to develop a quantitative structure-activity or structure-property relationship (QSAR/QSPR).

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In silico ADME/Tox: why models fail

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8 April 2023

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

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8 April 2023

Principles of QSAR models validation: internal and external

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8 April 2023

COMPARISON OF THE APPLICABILITY DOMAIN OF A QUANTITATIVE STRUCTURE–ACTIVITY RELATIONSHIP FOR ESTROGENICITY WITH A LARGE CHEMICAL INVENTORY

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8 April 2023

Handbook of Molecular Descriptors

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8 April 2023

QSAR: dead or alive?

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8 April 2023

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

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

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8 April 2023

Evaluation of qsars for ecotoxicity: a method for assigning quality and confidence.

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8 April 2023

Antitumor agents 252. Application of validated QSAR models to database mining: discovery of novel tylophorine derivatives as potential anticancer agents

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COCI

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8 April 2023

Cheminformatics analysis of assertions mined from literature that describe drug-induced liver injury in different species

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8 April 2023

Combinatorial QSAR of ambergris fragrance compounds.

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COCI

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8 April 2023

Application of validated QSAR models of D1 dopaminergic antagonists for database mining

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8 April 2023

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

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8 April 2023

Selection of data sets for QSARs: analyses of Tetrahymena toxicity from aromatic compounds

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8 April 2023

Structure-toxicity relationships for the effects to Tetrahymena pyriformis of aliphatic, carbonyl-containing, alpha,beta-unsaturated chemicals

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COCI

reference URL

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8 April 2023

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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8 April 2023

Novel inhibitors of human histone deacetylase (HDAC) identified by QSAR modeling of known inhibitors, virtual screening, and experimental validation

1 reference

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8 April 2023

Structure-toxicity relationships for aliphatic chemicals evaluated with Tetrahymena pyriformis.

1 reference

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COCI

reference URL

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8 April 2023

Novel variable selection quantitative structure--property relationship approach based on the k-nearest-neighbor principle

1 reference

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COCI

reference URL

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8 April 2023

Identification of the descriptor pharmacophores using variable selection QSAR: applications to database mining

1 reference

stated in

COCI

reference URL

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retrieved

8 April 2023

Beware of q2!

1 reference

stated in

COCI

reference URL

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000061

retrieved

8 April 2023

Combinatorial QSAR modeling of chemical toxicants tested against Tetrahymena pyriformis

1 reference

stated in

COCI

reference URL

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000061

retrieved

8 April 2023

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

1 reference

stated in

COCI

reference URL

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000061

retrieved

8 April 2023

Prediction of estrogenicity: validation of a classification model

1 reference

stated in

COCI

reference URL

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000061

retrieved

8 April 2023

Novel chirality descriptors derived from molecular topology

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stated in

COCI

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https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000061

retrieved

8 April 2023

On Outliers and Activity Cliffs - Why QSAR Often Disappoints

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stated in

COCI

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https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000061

retrieved

8 April 2023

The trouble with QSAR (or how I learned to stop worrying and embrace fallacy)

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stated in

COCI

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https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000061

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8 April 2023

Hierarchical QSAR technology based on the Simplex representation of molecular structure

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stated in

COCI

reference URL

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000061

retrieved

8 April 2023

Methods for reliability and uncertainty assessment and for applicability evaluations of classification- and regression-based QSARs

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stated in

COCI

reference URL

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000061

retrieved

8 April 2023

QSAR modeling of alpha-campholenic derivatives with sandalwood odor

1 reference

stated in

COCI

reference URL

https://opencitations.net/index/coci/api/v1/references/10.1002/MINF.201000061

retrieved

8 April 2023

Identifiers

DOI

10.1002/MINF.201000061

1 reference

stated in

Consolidated OpenCitations Corpus – April 2017

OpenCitations bibliographic resource ID

976897

OpenCitations bibliographic resource ID

976897

1 reference

stated in

Consolidated OpenCitations Corpus – April 2017

OpenCitations bibliographic resource ID

976897

PubMed publication ID

27463326

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