(Q28222668)

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QSAR modeling: where have you been? Where are you going to?

scientific article (publication date: 26 June 2014)

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QSAR modeling: where have you been? Where are you going to? (English)

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Alexander Tropsha

20

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3

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Romualdo Benigni

14

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Yvonne Connolly Martin

9

object named as

Yvonne C Martin

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Johann Gasteiger

18

object named as

Johann Gasteiger

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Lothar Terfloth

17

object named as

Lothar Terfloth

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Viviana Consonni

object named as

Viviana Consonni

11

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Paola Gramatica

object named as

Paola Gramatica

8

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Roberto Todeschini

object named as

Roberto Todeschini

10

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object named as

Igor I Baskin

5

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19

object named as

Ann Richard

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author name string

Artem Cherkasov

1

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Eugene N Muratov

2

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Alexandre Varnek

4

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Mark Cronin

6

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John Dearden

7

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Yvonne C Martin

9

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Victor E Kuz'min

12

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Richard Cramer

13

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Chihae Yang

15

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James Rathman

16

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Lothar Terfloth

17

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language of work or name

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publication date

26 June 2014

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Journal of Medicinal Chemistry

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57

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12

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4977-5010

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Comparison of support vector machine and artificial neural network systems for drug/nondrug classification

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

29 September 2017

Mixture toxicity and its modeling by quantitative structure-activity relationships

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

29 September 2017

Quantification of joint effect for hydrogen bond and development of QSARs for predicting mixture toxicity

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

29 September 2017

Mammalian antibiotic peptides

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

29 September 2017

Mechanisms of antimicrobial peptide action and resistance

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

29 September 2017

Antimicrobial peptides: current status and therapeutic potential

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

29 September 2017

Reoptimization of MDL keys for use in drug discovery

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

29 September 2017

Summary of information on human CYP enzymes: human P450 metabolism data

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

29 September 2017

Chem-bioinformatics: comparative QSAR at the interface between chemistry and biology

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

29 September 2017

Cationic peptides: effectors in innate immunity and novel antimicrobials

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

29 September 2017

Prediction of mixture toxicity with its total hydrophobicity

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

29 September 2017

Issues in representation of molecular structure the development of molecular connectivity

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

29 September 2017

Increased antibacterial activity of 15-residue murine lactoferricin derivatives

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

29 September 2017

QSAR comparative study of Wiener descriptors for weighted molecular graphs

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

29 September 2017

Amphipathic, alpha-helical antimicrobial peptides

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

29 September 2017

Can we learn to distinguish between "drug-like" and "nondrug-like" molecules?

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

29 September 2017

Human cytochrome P450 enzymes: a status report summarizing their reactions, substrates, inducers, and inhibitors

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

29 September 2017

The expanding role of quantitative structure-activity relationships (QSAR) in toxicology

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

29 September 2017

Domestication of chemistry by design of safer chemicals: structure-activity relationships

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

29 September 2017

A computational procedure for determining energetically favorable binding sites on biologically important macromolecules

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

29 September 2017

The hypothetical active site lattice. An approach to modelling active sites from data on inhibitor molecules

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

29 September 2017

Toward a quantitative comparative toxicology of organic compounds.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

29 September 2017

Quantifying the chemical beauty of drugs.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

2 June 2018

Interpreting linear support vector machine models with heat map molecule coloring

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

2 June 2018

Rationale-based, de novo design of dehydrophenylalanine-containing antibiotic peptides and systematic modification in sequence for enhanced potency

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

2 June 2018

Combinatorial QSAR modeling of chemical toxicants tested against Tetrahymena pyriformis

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

2 June 2018

Discriminant analysis of the relationship between physical properties and the inhibition of monoamine oxidase by aminotetralins and aminoindans

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

2 June 2018

Strategy in drug design. Cluster anlysis as an aid in the selection of substituents

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

2 June 2018

Peptide quantitative structure-activity relationships, a multivariate approach.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

2 June 2018

Calculation of hydrophobic constant (log P) from .pi. and f constants

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

2 June 2018

Theoretical model-based equations for the linear free energy relationships of the biological activity of ionizable substances. 1. Equilibrium-controlled potency

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

2 June 2018

Mapping of dihydrofolate-reductase receptor site by correlation with minimal topological (steric) differences

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

2 June 2018

Chance factors in studies of quantitative structure-activity relationships

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

2 June 2018

On the interpretability of quantitative structure-activity relationships (QSAR)

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

2 June 2018

Molecular similarity in medicinal chemistry.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

Recent progress in understanding activity cliffs and their utility in medicinal chemistry.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

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

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

R-group template CoMFA combines benefits of "ad hoc" and topomer alignments using 3D-QSAR for lead optimization.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

A comprehensive statistical analysis of predicting in vivo hazard using high-throughput in vitro screening

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

Reactions and enzymes in the metabolism of drugs and other xenobiotics

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

Drug discovery: Chemical beauty contest

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

Analysis of commercial and public bioactivity databases

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

Synthesis, antifungal activity and QSAR study of 2-arylhydroxynitroindoles

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

From activity cliffs to target-specific scoring models and pharmacophore hypotheses

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

A predictive toxicological paradigm for the safety assessment of nanomaterials.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

Capturing structure-activity relationships from chemogenomic spaces

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

Using nano-QSAR to predict the cytotoxicity of metal oxide nanoparticles

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

Rethinking 3D-QSAR

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

Exploring In Vitro/In Vivo Correlation: Lessons Learned from Analyzing Phase I Results of the US EPA's ToxCast Project

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

Modifications on amphiphilicity and cationicity of unnatural amino acid containing peptides for the improvement of antimicrobial activity against pathogenic bacteria.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

Methods for building quantitative structure-activity relationship (QSAR) descriptors and predictive models for computer-aided design of antimicrobial peptides.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

Multi-assay-based structure-activity relationship models: improving structure-activity relationship models by incorporating activity information from related targets.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

Antimicrobial properties of brevinin-2-related peptide and its analogs: Efficacy against multidrug-resistant Acinetobacter baumannii.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

Tools for the prioritization of substances on the Domestic Substances List in Canada on the basis of hazard.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

Suitability of GRIND-Based Principal Properties for the Description of Molecular Similarity and Ligand-Based Virtual Screening

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

A comparison of ligand based virtual screening methods and application to corticotropin releasing factor 1 receptor

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

Nanoparticles reconstruct lipids

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

Inductive transfer of knowledge: application of multi-task learning and feature net approaches to model tissue-air partition coefficients.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

Pharmaceuticals in the environment: good practice in predicting acute ecotoxicological effects.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

Virtual screening for R-groups, including predicted pIC50 contributions, within large structural databases, using Topomer CoMFA.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

On the interpretation and interpretability of quantitative structure-activity relationship models

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

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

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

Are carbon nanotubes safe?

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

Quantitative structure-activity relationships for joint toxicity of substituted phenols and anilines to Scenedesmus obliquus

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

The effects of characteristics of substituents on toxicity of the nitroaromatics: HiT QSAR study

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

QSAR models for the human H(+)/peptide symporter, hPEPT1: affinity prediction using alignment-independent descriptors

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

Application of 3D-QSAR for identification of descriptors defining bioactivity of antimicrobial peptides.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

A new approach to QSAR modelling of acute toxicity†

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

QSPR prediction of aqueous solubility of drug-like organic compounds.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

Application of QSPR to Mixtures

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

Can 'Bacterial-Metabolite-Likeness' model improve odds of 'in silico' antibiotic discovery?

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

Collaborative filtering on a family of biological targets.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

MetaSite: understanding metabolism in human cytochromes from the perspective of the chemist

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

Interpreting computational neural network quantitative structure-activity relationship models: a detailed interpretation of the weights and biases.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

Pharmacophore, drug metabolism, and pharmacokinetics models on non-peptide AT1, AT2, and AT1/AT2 angiotensin II receptor antagonists

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

Interpreting computational neural network QSAR models: a measure of descriptor importance.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

"Lead hopping". Validation of topomer similarity as a superior predictor of similar biological activities

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

Three new consensus QSAR models for the prediction of Ames genotoxicity

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

Development of QSAR models to predict and interpret the biological activity of artemisinin analogues

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

Prediction of antibiotic activity and synthesis of new pentadecapeptides based on lactoferricins

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

Predicting Drug Metabolism: A Site of Metabolism Prediction Tool Applied to the Cytochrome P450 2C9

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

DrugScore meets CoMFA: adaptation of fields for molecular comparison (AFMoC) or how to tailor knowledge-based pair-potentials to a particular protein.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

An approach to the interpretation of backpropagation neural network models in QSAR studies.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

Development of quantitative structure activity relationships in toxicity prediction of complex mixtures.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

A fuzzy ARTMAP based on quantitative structure-property relationships (QSPRs) for predicting aqueous solubility of organic compounds

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

GRid-INdependent descriptors (GRIND): a novel class of alignment-independent three-dimensional molecular descriptors.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

Quantitative component analysis of mixtures for risk assessment: application to eye irritation.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

Design of active analogues of a 15-residue peptide using D-optimal design, QSAR and a combinatorial search algorithm.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

META. 1. A program for the evaluation of metabolic transformation of chemicals.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

Prediction of drug binding affinities by comparative binding energy analysis.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

Steric parameters in drug design. Monoamine oxidase inhibitors and antihistamines.

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

Utilization of operational schemes for analog synthesis in drug design

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4074254

27 November 2018

A new method for estimation of homolytic C-H bond dissociation enthalpies

1 reference

https://pubmed.ncbi.nlm.nih.gov/24351051

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Antibiotic activity of pentadecapeptides modelled from amino acid descriptors

1 reference

https://pubmed.ncbi.nlm.nih.gov/24351051

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

The analysis of structure-anticancer and antiviral activity relationships for macrocyclic pyridinophanes and their analogues on the basis of 4D QSAR models (simplex representation of molecular structure)

1 reference

https://pubmed.ncbi.nlm.nih.gov/24351051

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Guidelines for developing and using quantitative structure-activity relationships

1 reference

https://pubmed.ncbi.nlm.nih.gov/24351051

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

On the mechanism of intestinal absorption of drugs

1 reference

https://pubmed.ncbi.nlm.nih.gov/24351051

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Topomers: a validated protocol for their self-consistent generation

1 reference

https://pubmed.ncbi.nlm.nih.gov/24351051

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Similarity searching of chemical databases using atom environment descriptors (MOLPRINT 2D): evaluation of performance

1 reference

https://pubmed.ncbi.nlm.nih.gov/24351051

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Modelling of anti-HSV activity of lactoferricin analogues using amino acid descriptors

1 reference

https://pubmed.ncbi.nlm.nih.gov/24351051

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

3D-QSAR illusions

1 reference

https://pubmed.ncbi.nlm.nih.gov/24351051

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Three-dimensional QSAR using the k-nearest neighbor method and its interpretation

1 reference

https://pubmed.ncbi.nlm.nih.gov/24351051

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

PHASE: a novel approach to pharmacophore modeling and 3D database searching

1 reference

https://pubmed.ncbi.nlm.nih.gov/24351051

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Design of novispirin antimicrobial peptides by quantitative structure-activity relationship

1 reference

https://pubmed.ncbi.nlm.nih.gov/24351051

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Computer-based QSARs for predicting mixture toxicity of benzene and its derivatives

1 reference

https://pubmed.ncbi.nlm.nih.gov/24351051

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Reaction site mapping of xenobiotic biotransformations

1 reference

https://pubmed.ncbi.nlm.nih.gov/24351051

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Quantitative structure-activity relationship studies of [(biphenyloxy)propyl]isoxazole derivatives. Inhibitors of human rhinovirus 2 replication

1 reference

https://pubmed.ncbi.nlm.nih.gov/24351051

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Application of 'inductive' QSAR descriptors for quantification of antibacterial activity of cationic polypeptides

1 reference

https://pubmed.ncbi.nlm.nih.gov/24351051

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

A Comparison of Reactivity Schemes for the Prediction Skin Sensitization Potential

1 reference

https://pubmed.ncbi.nlm.nih.gov/24351051

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Hierarchical QSAR technology based on the Simplex representation of molecular structure

1 reference

https://pubmed.ncbi.nlm.nih.gov/24351051

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Nanotoxicology: signs of stress

1 reference

https://pubmed.ncbi.nlm.nih.gov/24351051

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Naphthoquinone antimalarials; distribution between organic solvents and aqueous buffers

1 reference

https://pubmed.ncbi.nlm.nih.gov/24351051

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Is QSAR relevant to drug discovery?

1 reference

https://pubmed.ncbi.nlm.nih.gov/24351051

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

European "REACH" (Registration, Evaluation, Authorisation and Restriction of Chemicals) program

1 reference

https://pubmed.ncbi.nlm.nih.gov/24351051

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Nanotoxicology: How do nanotubes suppress T cells?

1 reference

https://pubmed.ncbi.nlm.nih.gov/24351051

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Computer-based analysis, visualization, and interpretation of antimicrobial peptide activities

1 reference

https://pubmed.ncbi.nlm.nih.gov/24351051

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Nano-combinatorial chemistry strategy for nanotechnology research

1 reference

https://pubmed.ncbi.nlm.nih.gov/24351051

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Nano-combinatorial and catalyst screening technologies

1 reference

https://pubmed.ncbi.nlm.nih.gov/24351051

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Predicting toxicity of nanoparticles

1 reference

https://pubmed.ncbi.nlm.nih.gov/24351051

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Best Practices for QSAR Model Development, Validation, and Exploitation

1 reference

https://pubmed.ncbi.nlm.nih.gov/24351051

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Characterization of Mixtures. Part 2: QSPR Models for Prediction of Excess Molar Volume and Liquid Density Using Neural Networks

1 reference

https://pubmed.ncbi.nlm.nih.gov/24351051

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

QSAR Modelling of Rat Acute Toxicity on the Basis of PASS Prediction

1 reference

https://pubmed.ncbi.nlm.nih.gov/24351051

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Interpretation of QSAR Models Based on Random Forest Methods.

1 reference

https://pubmed.ncbi.nlm.nih.gov/24351051

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Existing and Developing Approaches for QSAR Analysis of Mixtures.

1 reference

https://pubmed.ncbi.nlm.nih.gov/24351051

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

QSPR Approach to Predict Nonadditive Properties of Mixtures. Application to Bubble Point Temperatures of Binary Mixtures of Liquids

1 reference

https://pubmed.ncbi.nlm.nih.gov/24351051

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Interpretability of SAR/QSAR Models of any Complexity by Atomic Contributions.

1 reference

https://pubmed.ncbi.nlm.nih.gov/24351051

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Universal Approach for Structural Interpretation of QSAR/QSPR Models.

1 reference

https://pubmed.ncbi.nlm.nih.gov/24351051

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Quantitative structure-activity relations in leucomycin and lincomycin antibiotics

1 reference

https://pubmed.ncbi.nlm.nih.gov/24351051

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Interdependence between physical parameters and selection of substituent groups for correlation studies

1 reference

https://pubmed.ncbi.nlm.nih.gov/24351051

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Molecular similarity indices in a comparative analysis (CoMSIA) of drug molecules to correlate and predict their biological activity

1 reference

https://pubmed.ncbi.nlm.nih.gov/24351051

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Quantitative structure--activity relationships. 7. The bilinear model, a new model for nonlinear dependence of biological activity on hydrophobic character

1 reference

https://pubmed.ncbi.nlm.nih.gov/24351051

12 December 2020

based on heuristic

inferred from PubMed ID database lookup

Plant Growth Activities of 5- and 8-Halogeno-dihydro- and -tetrahydro-1-naphthoic Acids

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1021/JM4004285

19 March 2022

The Collinearity Problem in Linear Regression. The Partial Least Squares (PLS) Approach to Generalized Inverses

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1021/JM4004285

19 March 2022

ISIDA - Platform for Virtual Screening Based on Fragment and Pharmacophoric Descriptors

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1021/JM4004285

19 March 2022

On the development and validation of QSAR models

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1021/JM4004285

19 March 2022

Integration of virtual and physical screening

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1021/JM4004285

19 March 2022

The Correlation of Biological Activity of Plant Growth Regulators and Chloromycetin Derivatives with Hammett Constants and Partition Coefficients

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1021/JM4004285

19 March 2022

The Partition of Organic Compounds Between Higher Alcohols and Water

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1021/JM4004285

19 March 2022

PLS-regression: a basic tool of chemometrics

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1021/JM4004285

19 March 2022

Multitask Learning

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1021/JM4004285

19 March 2022

Correlation of Biological Activity of Phenoxyacetic Acids with Hammett Substituent Constants and Partition Coefficients

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1021/JM4004285

19 March 2022

Zur Theorie der Alkoholnarkose

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1021/JM4004285

19 March 2022

Identifying Important Risk Factors for Survival in Kidney Graft Failure Patients Using Random Survival Forests

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1021/JM4004285

19 March 2022

HOSE — a novel substructure code

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1021/JM4004285

19 March 2022

Multilevel approach to the prediction of properties of organic compounds in the framework of the QSAR/QSPR methodology

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1021/JM4004285

19 March 2022

Identifiers

10.1021/JM4004285

1 reference

Consolidated OpenCitations Corpus – April 2017

OpenCitations bibliographic resource ID

OpenCitations bibliographic resource ID

1 reference

Consolidated OpenCitations Corpus – April 2017

OpenCitations bibliographic resource ID

PMC publication ID

1 reference

Consolidated OpenCitations Corpus – April 2017

OpenCitations bibliographic resource ID

PubMed publication ID

1 reference

Consolidated OpenCitations Corpus – April 2017

OpenCitations bibliographic resource ID

ResearchGate publication ID

0 references

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