(Q30576905)

22 August 2017

1 reference

title

Molpher: a software framework for systematic chemical space exploration (English)

1 reference

22 August 2017

0 references

0 references

1 reference

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24655571%20AND%20SRC:MED&resulttype=core&format=json

11 June 2020

Petr Škoda

series ordinal

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24655571%20AND%20SRC:MED&resulttype=core&format=json

11 June 2020

Daniel Svozil

series ordinal

4

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24655571%20AND%20SRC:MED&resulttype=core&format=json

11 June 2020

author name string

Milan Voršilák

series ordinal

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24655571%20AND%20SRC:MED&resulttype=core&format=json

11 June 2020

publication date

21 March 2014

1 reference

Journal of Cheminformatics

22 August 2017

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24655571%20AND%20SRC:MED&resulttype=core&format=json

11 June 2020

volume

6

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24655571%20AND%20SRC:MED&resulttype=core&format=json

11 June 2020

issue

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24655571%20AND%20SRC:MED&resulttype=core&format=json

11 June 2020

page(s)

7

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24655571%20AND%20SRC:MED&resulttype=core&format=json

Creative Commons Attribution 2.0 Generic

11 June 2020

copyright license

start time

21 March 2014

1 reference

April 2022 Public Data File from Crossref

copyright status

copyrighted

1 reference

April 2022 Public Data File from Crossref

cites work

Balancing novelty with confined chemical space in modern drug discovery

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

Estimation of the size of drug-like chemical space based on GDB-17 data.

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

Druggable chemical space and enumerative combinatorics

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

Stochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

Enumeration of 166 billion organic small molecules in the chemical universe database GDB-17.

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

ZINC: a free tool to discover chemistry for biology

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

Visual characterization and diversity quantification of chemical libraries: 2. Analysis and selection of size-independent, subspace-specific diversity indices

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

Open Babel: An open chemical toolbox

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

ChEMBL: a large-scale bioactivity database for drug discovery

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

Visual characterization and diversity quantification of chemical libraries: 1. creation of delimited reference chemical subspaces

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

Natural product-like virtual libraries: recursive atom-based enumeration

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

Principal component analysis based methods in bioinformatics studies

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

Extended-connectivity fingerprints

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

Estimation of synthetic accessibility score of drug-like molecules based on molecular complexity and fragment contributions

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

Current trends in ligand-based virtual screening: molecular representations, data mining methods, new application areas, and performance evaluation

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

Computational approaches for fragment-based and de novo design

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

Interactive exploration of chemical space with Scaffold Hunter

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

Bioactivity-guided mapping and navigation of chemical space.

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

FOG: Fragment Optimized Growth algorithm for the de novo generation of molecules occupying druglike chemical space

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

Computational mapping tools for drug discovery

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

970 Million Druglike Small Molecules for Virtual Screening in the Chemical Universe Database GDB-13

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

PubChem: a public information system for analyzing bioactivities of small molecules

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

Characterization of activity landscapes using 2D and 3D similarity methods: consensus activity cliffs

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

Chemoinformatic analysis of combinatorial libraries, drugs, natural products, and molecular libraries small molecule repository

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

Voyages to the (un)known: adaptive design of bioactive compounds

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

Molecular optimization using computational multi-objective methods

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

Hierarchical strategy for identifying active chemotype classes in compound databases

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

Small molecules: the missing link in the central dogma

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

Charting biologically relevant chemical space: a structural classification of natural products (SCONP)

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

Computer-based de novo design of drug-like molecules

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

HierS: hierarchical scaffold clustering using topological chemical graphs

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

Exploring biology with small organic molecules

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

Why do we need so many chemical similarity search methods?

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

Using molecular equivalence numbers to visually explore structural features that distinguish chemical libraries

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

Chemography: the art of navigating in chemical space.

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

The art and practice of structure-based drug design: A molecular modeling perspective

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

An automated method for dynamic ligand design.

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

The properties of known drugs. 1. Molecular frameworks

20 June 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3998053

Mapping of pharmacological space.

20 June 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-7

Cheminformatics Analysis of Organic Substituents: Identification of the Most Common Substituents, Calculation of Substituent Properties, and Automatic Identification of Drug-like Bioisosteric Groups

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-7

Virtual screening—an overview

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-7

Size estimation of chemical space: how big is it?

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-7

Hit-directed nearest-neighbor searching.

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-7

Chemoinformatics as a Theoretical Chemistry Discipline

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-7

The scaffold tree--visualization of the scaffold universe by hierarchical scaffold classification

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-7

A graph-based genetic algorithm and its application to the multiobjective evolution of median molecules.

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-7

The de novo design of median molecules within a property range of interest

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-7

The molecule evoluator. An interactive evolutionary algorithm for the design of drug-like molecules.

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-7

The core and most useful molecules in organic chemistry.

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-7

Algorithms for drawing graphs: an annotated bibliography

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-7

An algorithm for drawing general undirected graphs

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-7

A Quantitative Approach to the Estimation of Chemical Space from a Given Geometry by the Combination of Atomic Species

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2F1758-2946-6-7

Chemical space and biology

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/24655571

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Virtual exploration of the small-molecule chemical universe below 160 Daltons

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/24655571

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Chemical space travel

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/24655571

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

The enumeration of chemical space

1 reference

COCI

https://opencitations.net/index/coci/api/v1/references/10.1186/1758-2946-6-7

2 January 2022

Identifiers

DOI

10.1186/1758-2946-6-7

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24655571%20AND%20SRC:MED&resulttype=core&format=json

journals/jcheminf/HokszaSVS14

11 June 2020

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

Dimensions Publication ID

28 January 2021

0 references

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24655571%20AND%20SRC:MED&resulttype=core&format=json

11 June 2020

PubMed publication ID

24655571

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:24655571%20AND%20SRC:MED&resulttype=core&format=json