(Q40145049)

17 September 2017

Spatial chemical distance based on atomic property fields (English)

1 reference

17 September 2017

2

1 reference

17 September 2017

A V Grigoryan

1

1 reference

PMCID

2858276

17 September 2017

M Totrov

series ordinal

3

1 reference

PMCID

2858276

17 September 2017

R A Abagyan

series ordinal

4

1 reference

17 September 2017

13 March 2010

1 reference

Journal of Computer - Aided Molecular Design

17 September 2017

1 reference

17 September 2017

24

1 reference

17 September 2017

173-182

1 reference

17 September 2017

3

1 reference

https://scigraph.springernature.com/pub.10.1007/s10822-009-9316-x

17 September 2017

0 references

cites work

ShaEP: molecular overlay based on shape and electrostatic potential

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2858276

Fast 3D shape screening of large chemical databases through alignment-recycling

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2858276

Chemogenomic approaches to rational drug design

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2858276

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2858276

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2858276

Ligand-based approach to in silico pharmacology: nuclear receptor profiling

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2858276

BRUTUS: optimization of a grid-based similarity function for rigid-body molecular superposition. II. Description and characterization

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2858276

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2858276

A shape-based 3-D scaffold hopping method and its application to a bacterial protein-protein interaction

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2858276

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2858276

Computational methods for the structural alignment of molecules

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2858276

New 4-point pharmacophore method for molecular similarity and diversity applications: overview of the method and applications, including a novel approach to the design of combinatorial libraries containing privileged substructures

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2858276

New methodology for profiling combinatorial libraries and screening sets: cleaning up the design process with HARPick

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2858276

The meaning and use of the area under a receiver operating characteristic (ROC) curve

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2858276

Conformation mining: an algorithm for finding biologically relevant conformations

22 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2858276

Techniques for the calculation of three-dimensional structural similarity using inter-atomic distances

15 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2858276

A fast and efficient method for 2D and 3D molecular shape description

15 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2858276

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

15 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2858276

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

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2858276

Comparison of chemical clustering methods using graph- and fingerprint-based similarity measures.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2858276

FLASHFLOOD: a 3D field-based similarity search and alignment method for flexible molecules

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2858276

Flexible alignment of small molecules

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2858276

A scoring scheme for discriminating between drugs and nondrugs.

20 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2858276

SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules

20 August 2018

1 reference

Crossref

https://api.crossref.org/works/10.1007%2FS10822-009-9316-X

Chemical Similarity Searching

21 January 2018

1 reference

Crossref

https://api.crossref.org/works/10.1007%2FS10822-009-9316-X

How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information

21 January 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=2858276

Atomic property fields: generalized 3D pharmacophoric potential for automated ligand superposition, pharmacophore elucidation and 3D QSAR

20 August 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/20229197

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Novel DOCK clique driven 3D similarity database search tools for molecule shape matching and beyond: adding flexibility to the search for ligand kin

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/20229197

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

The influence of target family and functional activity on the physicochemical properties of pre-clinical compounds

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/20229197

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Identifiers

DOI

10.1007/S10822-009-9316-X

1 reference

journals/jcamd/GrigoryanKTA10

17 September 2017

1 reference

DBLP Dataset 2021-01-02

Dimensions Publication ID

28 January 2021

0 references

1 reference

17 September 2017

1 reference

PMCID

2858276