Three-dimensional compound comparison methods and their application in drug discovery (Q26801796)

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5005041

Application of 3D Zernike descriptors to shape-based ligand similarity searching

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5005041

Ligand docking and structure-based virtual screening in drug discovery

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5005041

Benchmarking sets for molecular docking

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5005041

Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5005041

Reduced surface: an efficient way to compute molecular surfaces

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5005041

Large-scale binding ligand prediction by improved patch-based method Patch-Surfer2.0.

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5005041

PL-PatchSurfer: a novel molecular local surface-based method for exploring protein-ligand interactions

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5005041

SMIfp (SMILES fingerprint) chemical space for virtual screening and visualization of large databases of organic molecules

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5005041

3-substituted indole inhibitors against Francisella tularensis FabI identified by structure-based virtual screening

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5005041

Discovery of Rho-kinase inhibitors by docking-based virtual screening

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5005041

USRCAT: real-time ultrafast shape recognition with pharmacophoric constraints

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5005041

Conformer generation with OMEGA: learning from the data set and the analysis of failures

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5005041

Detecting local ligand-binding site similarity in nonhomologous proteins by surface patch comparison

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5005041

Molecular surface representation using 3D Zernike descriptors for protein shape comparison and docking

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5005041

Comprehensive comparison of ligand-based virtual screening tools against the DUD data set reveals limitations of current 3D methods.

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5005041

FLAP: GRID molecular interaction fields in virtual screening. validation using the DUD data set.

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5005041

Pharmacophore modeling and applications in drug discovery: challenges and recent advances

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5005041

Pharmacophore-based discovery of small-molecule inhibitors of protein-protein interactions between HIV-1 integrase and cellular cofactor LEDGF/p75.

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5005041

Potential for protein surface shape analysis using spherical harmonics and 3D Zernike descriptors

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5005041

ShaEP: molecular overlay based on shape and electrostatic potential

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5005041

FieldScreen: virtual screening using molecular fields. Application to the DUD data set.

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5005041

Identification of nonpeptide CCR5 receptor agonists by structure-based virtual screening

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5005041

Protein-ligand docking: current status and future challenges

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5005041

Efficient generation, storage, and manipulation of fully flexible pharmacophore multiplets and their use in 3-D similarity searching

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5005041

Reoptimization of MDL keys for use in drug discovery

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5005041

Protein flexibility and drug design: how to hit a moving target.

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5005041

Molecular complexity and its impact on the probability of finding leads for drug discovery

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5005041

Computational methods for the structural alignment of molecules

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5005041

Three-dimensional hydrogen-bond geometry and probability information from a crystal survey

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5005041

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

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5005041

MolShaCS: a free and open source tool for ligand similarity identification based on Gaussian descriptors

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5005041

Alpha shapes applied to molecular shape characterization exhibit novel properties compared to established shape descriptors

31 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5005041

Development of a chemical structure comparison method for integrated analysis of chemical and genomic information in the metabolic pathways

31 May 2018

1 reference

https://api.crossref.org/works/10.3390/MOLECULES200712841

Comparison of Shape-Matching and Docking as Virtual Screening Tools

21 January 2018

1 reference

https://api.crossref.org/works/10.3390/MOLECULES200712841

Ultrafast shape recognition to search compound databases for similar molecular shapes

21 January 2018

1 reference

https://api.crossref.org/works/10.3390/MOLECULES200712841

Toward high throughput 3D virtual screening using spherical harmonic surface representations

21 January 2018

1 reference

https://api.crossref.org/works/10.3390/MOLECULES200712841

Robust ligand-based modeling of the biological targets of known drugs

21 January 2018

1 reference

https://api.crossref.org/works/10.3390/MOLECULES200712841

Ultrafast shape recognition for similarity search in molecular databases

21 January 2018

1 reference

https://api.crossref.org/works/10.3390/MOLECULES200712841

SHAFTS: A Hybrid Approach for 3D Molecular Similarity Calculation. 1. Method and Assessment of Virtual Screening

21 January 2018

1 reference

https://api.crossref.org/works/10.3390/MOLECULES200712841

Molecular surface point environments for virtual screening and the elucidation of binding patterns (MOLPRINT 3D).

21 January 2018

1 reference

https://api.crossref.org/works/10.3390/MOLECULES200712841

LASSO-ligand activity by surface similarity order: a new tool for ligand based virtual screening.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390/MOLECULES200712841

Voronoi diagrams---a survey of a fundamental geometric data structure

21 January 2018

1 reference

https://api.crossref.org/works/10.3390/MOLECULES200712841

BetaDock: Shape-Priority Docking Method Based on Beta-Complex

21 January 2018

1 reference

https://api.crossref.org/works/10.3390/MOLECULES200712841

Analytical molecular surface calculation

21 January 2018

1 reference

https://api.crossref.org/works/10.3390/MOLECULES200712841

BRUTUS: optimization of a grid-based similarity function for rigid-body molecular superposition. 1. Alignment and virtual screening applications.

21 January 2018

1 reference

https://api.crossref.org/works/10.3390/MOLECULES200712841

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

21 January 2018

1 reference

https://api.crossref.org/works/10.3390/MOLECULES200712841

Protein-based virtual screening of chemical databases. 1. Evaluation of different docking/scoring combinations

21 January 2018

1 reference

https://api.crossref.org/works/10.3390/MOLECULES200712841

GalaxyDock2: protein-ligand docking using beta-complex and global optimization

21 January 2018

1 reference

https://api.crossref.org/works/10.3390/MOLECULES200712841

Virtual screening of biogenic amine-binding G-protein coupled receptors: comparative evaluation of protein- and ligand-based virtual screening protocols

21 January 2018

1 reference

https://api.crossref.org/works/10.3390/MOLECULES200712841

Evaluating virtual screening methods: good and bad metrics for the "early recognition" problem

21 January 2018

1 reference

https://api.crossref.org/works/10.3390/MOLECULES200712841

Molecular field extrema as descriptors of biological activity: definition and validation

21 January 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5005041

28 November 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/26193243

12 December 2020

inferred from PubMed ID database lookup

Parameterization and conformational sampling effects in pharmacophore multiplet searching

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/26193243

12 December 2020

inferred from PubMed ID database lookup

A fast method of molecular shape comparison: A simple application of a Gaussian description of molecular shape

1 reference

https://api.crossref.org/works/10.3390/MOLECULES200712841

7 January 2021

inferred from DOI database lookup

The Earth Mover's Distance as a Metric for Image Retrieval

1 reference

https://api.crossref.org/works/10.3390/MOLECULES200712841

7 January 2021

inferred from DOI database lookup

Identifiers

DOI

10.3390/MOLECULES200712841

0 references

Fatcat ID

release_ajzknqtl3jewfmxammsgr6ylhy

1 reference

Fatcat

https://api.fatcat.wiki/v0/release/ajzknqtl3jewfmxammsgr6ylhy

24 November 2022