Predicting binding affinity of CSAR ligands using both structure-based and ligand-based approaches (Q42649336)

4 November 2017

Predicting binding affinity of CSAR ligands using both structure-based and ligand-based approaches (English)

1 reference

4 November 2017

1

1 reference

4 November 2017

3

1 reference

4 November 2017

4

1 reference

4 November 2017

5

Alexander Tropsha

1 reference

4 November 2017

2

Eugene Muratov

1 reference

4 November 2017

17 July 2013

1 reference

PMC publication ID

3779696

Journal of Chemical Information and Modeling

4 November 2017

language of work or name

English

0 references

published in

1 reference

4 November 2017

53

1 reference

4 November 2017

8

1 reference

4 November 2017

1915-1922

1 reference

CSAR Benchmark Exercise 2011–2012: Evaluation of Results from Docking and Relative Ranking of Blinded Congeneric Series

4 November 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3779696

SAR, QSAR and Docking of Anticancer Flavonoids and Variants: A Review

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3779696

Survey of public domain software for docking simulations and virtual screening.

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3779696

Combined application of cheminformatics- and physical force field-based scoring functions improves binding affinity prediction for CSAR data sets

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3779696

QSAR analysis of the toxicity of nitroaromatics in Tetrahymena pyriformis: structural factors and possible modes of action

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3779696

Per aspera ad astra: application of Simplex QSAR approach in antiviral research

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3779696

Rapid flexible docking using a stochastic rotamer library of ligands

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3779696

Trust, but verify: on the importance of chemical structure curation in cheminformatics and QSAR modeling research

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3779696

Molecular docking and ligand specificity in fragment-based inhibitor discovery

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3779696

MedusaScore: an accurate force field-based scoring function for virtual drug screening

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3779696

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

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3779696

Identification of individual structural fragments of N,N'-(bis-5-nitropyrimidyl)dispirotripiperazine derivatives for cytotoxicity and antiherpetic activity allows the prediction of new highly active compounds

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3779696

A critical assessment of docking programs and scoring functions

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3779696

On Outliers and Activity Cliffs - Why QSAR Often Disappoints

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3779696

Comparative study of several algorithms for flexible ligand docking

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3779696

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

27 May 2018

1 reference

12 December 2020

Hierarchical QSAR technology based on the Simplex representation of molecular structure

1 reference

12 December 2020

Application of random forest approach to QSAR prediction of aquatic toxicity

1 reference

12 December 2020

2D, 3D-QSAR and docking studies of 1,2,3-thiadiazole thioacetanilides analogues as potent HIV-1 non-nucleoside reverse transcriptase inhibitors

1 reference

12 December 2020

Incorporating backbone flexibility in MedusaDock improves ligand-binding pose prediction in the CSAR2011 docking benchmark

1 reference

12 December 2020

Best Practices for QSAR Model Development, Validation, and Exploitation

1 reference

12 December 2020

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

1 reference

13 June 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/CI400216Q

Handbook of Molecular Descriptors

1 reference

13 June 2022

https://opencitations.net/index/coci/api/v1/references/10.1021/CI400216Q

Structure−Activity Landscape Index: Identifying and Quantifying Activity Cliffs

1 reference

19 April 2025

https://opencitations.net/index/api/v1/citations/10.1021/CI7004093

Identifiers

DOI

10.1021/CI400216Q

1 reference

journals/jcisd/FourchesMDDT13

4 November 2017

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

PMC publication ID

3779696

4 November 2017

PubMed publication ID

23809015

1 reference

PMC publication ID

3779696