(Q27902356)

Creative Commons Attribution 4.0 International

volume

7

0 references

issue

1

0 references

page(s)

3

0 references

copyright license

start time

10 February 2015

1 reference

April 2022 Public Data File from Crossref

copyright status

copyrighted

0 references

cites work

Molecular Shape and Medicinal Chemistry: A Perspective

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4352573

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

20 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4352573

Hit and lead generation: beyond high-throughput screening

20 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4352573

ChEMBL: a large-scale bioactivity database for drug discovery

20 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4352573

20 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4352573

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

20 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4352573

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

20 March 2017

1 reference

https://api.crossref.org/works/10.1186/S13321-014-0051-5

ZINC: a free tool to discover chemistry for biology

22 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4352573

Extended-connectivity fingerprints

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4352573

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=4352573

A multi-fingerprint browser for the ZINC database

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4352573

How diverse are diversity assessment methods? A comparative analysis and benchmarking of molecular descriptor space

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4352573

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

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4352573

PubChem3D: conformer ensemble accuracy

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4352573

Visualization and virtual screening of the chemical universe database GDB-17.

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4352573

USRCAT: real-time ultrafast shape recognition with pharmacophoric constraints

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4352573

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

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4352573

Plane of best fit: a novel method to characterize the three-dimensionality of molecules

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4352573

Exploring the chemical space of known and unknown organic small molecules at www.gdb.unibe.ch

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4352573

Recent trends and observations in the design of high-quality screening collections

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4352573

Molecular shape technologies in drug discovery: methods and applications

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4352573

Comparison of topological, shape, and docking methods in virtual screening.

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4352573

Small molecule shape-fingerprints

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4352573

A ‘Rule of Three’ for fragment-based lead discovery?

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4352573

Molecular shape diversity of combinatorial libraries: a prerequisite for broad bioactivity.

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4352573

Integration of virtual and high-throughput screening

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4352573

The Design of Leadlike Combinatorial Libraries

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4352573

"Scaffold-Hopping" by Topological Pharmacophore Search: A Contribution to Virtual Screening

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4352573

Selecting optimally diverse compounds from structure databases: a validation study of two-dimensional and three-dimensional molecular descriptors

29 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4352573

A searchable map of PubChem

29 September 2017

1 reference

https://api.crossref.org/works/10.1186%2FS13321-014-0051-5

Visualisation and subsets of the chemical universe database GDB-13 for virtual screening.

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2FS13321-014-0051-5

Comparison of nonbinary similarity coefficients for similarity searching, clustering and compound selection

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2FS13321-014-0051-5

Assessment of scaffold hopping efficiency by use of molecular interaction fingerprints

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2FS13321-014-0051-5

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2FS13321-014-0051-5

Protein pocket and ligand shape comparison and its application in virtual screening.

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2FS13321-014-0051-5

Escape from flatland: increasing saturation as an approach to improving clinical success.

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2FS13321-014-0051-5

Atom pair 2D-fingerprints perceive 3D-molecular shape and pharmacophores for very fast virtual screening of ZINC and GDB-17.

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2FS13321-014-0051-5

Ultrafast shape recognition to search compound databases for similar molecular shapes.

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2FS13321-014-0051-5

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2FS13321-014-0051-5

Performance evaluation of 2D fingerprint and 3D shape similarity methods in virtual screening.

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2FS13321-014-0051-5

Screen3D: a novel fully flexible high-throughput shape-similarity search method

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2FS13321-014-0051-5

The role of ligand efficiency metrics in drug discovery.

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2FS13321-014-0051-5

Comparison of Shape-Matching and Docking as Virtual Screening Tools

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2FS13321-014-0051-5

Using consensus-shape clustering to identify promiscuous ligands and protein targets and to choose the right query for shape-based virtual screening

21 January 2018

1 reference

12 December 2020

Novel shape descriptors for molecular graphs

1 reference

12 December 2020

Unconventional 2D shape similarity method affords comparable enrichment as a 3D shape method in virtual screening experiments

1 reference

12 December 2020

Classification of organic molecules by molecular quantum numbers

1 reference

12 December 2020

Scaffold hopping through virtual screening using 2D and 3D similarity descriptors: ranking, voting, and consensus scoring

1 reference

12 December 2020

Repressor activity of the RpoS/σS-dependent RNA polymerase requires DNA binding

1 reference

COCI

https://opencitations.net/index/coci/api/v1/references/10.1186/S13321-014-0051-5

10.1186/S13321-014-0051-5

2 January 2022

Identifiers

DOI

0 references

DBLP publication ID

journals/jcheminf/AwaleJR15

1 reference

DBLP Dataset 2021-01-02