(Q42766915)

6 November 2017

Molecular de-novo design through deep reinforcement learning (English)

1 reference

6 November 2017

0 references

reinforcement learning

0 references

0 references

3

Ola Engkvist

1 reference

6 November 2017

4

Hongming Chen

1 reference

6 November 2017

Marcus Olivecrona

1

1 reference

6 November 2017

Thomas Blaschke

series ordinal

2

1 reference

6 November 2017

language of work or name

English

0 references

publication date

4 September 2017

1 reference

Journal of Cheminformatics

6 November 2017

1 reference

6 November 2017

9

1 reference

6 November 2017

1

1 reference

6 November 2017

48

1 reference

Creative Commons Attribution 4.0 International

6 November 2017

start time

4 September 2017

1 reference

April 2022 Public Data File from Crossref

copyright status

copyrighted

0 references

describes a project that uses

scikit-learn

object named as

Scikit-learn

1 reference

CZ Software Mentions: A large dataset of software mentions in the biomedical literature

exact match

https://scigraph.springernature.com/pub.10.1186/s13321-017-0235-x

0 references

cites work

ExCAPE-DB: an integrated large scale dataset facilitating Big Data analysis in chemogenomics

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5583141

Mastering the game of Go with deep neural networks and tree search

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5583141

Inverse QSPR/QSAR Analysis for Chemical Structure Generation (from y to x).

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5583141

Chemically Advanced Template Search (CATS) for Scaffold-Hopping and Prospective Target Prediction for 'Orphan' Molecules

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5583141

Time-split cross-validation as a method for estimating the goodness of prospective prediction

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5583141

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

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5583141

Automated design of ligands to polypharmacological profiles.

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5583141

DOGS: reaction-driven de novo design of bioactive 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=5583141

Quantifying the chemical beauty of drugs.

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5583141

ChEMBL: a large-scale bioactivity database for drug 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=5583141

Reaction-driven de novo design, synthesis and testing of potential type II kinase inhibitors.

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5583141

Extended-connectivity fingerprints

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5583141

A constructive approach for discovering new drug leads: Using a kernel methodology for the inverse-QSAR problem

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5583141

Computer-based de novo design of drug-like molecules

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5583141

The signature molecular descriptor. 3. Inverse-quantitative structure-activity relationship of ICAM-1 inhibitory peptides

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5583141

27 May 2018

Long short-term memory

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5583141

The computer program LUDI: a new method for the de novo design of enzyme inhibitors

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5583141

Using Tversky similarity searches for core hopping: finding the needles in the haystack

27 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5583141

Partition coefficients and their uses

16 August 2018

1 reference

https://api.crossref.org/works/10.1186%2FS13321-017-0235-X

SMILES. 2. Algorithm for generation of unique SMILES notation

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2FS13321-017-0235-X

DeepTox: Toxicity Prediction using Deep Learning

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2FS13321-017-0235-X

Unsupervised Data Base Clustering Based on Daylight's Fingerprint and Tanimoto Similarity: A Fast and Automated Way To Cluster Small and Large Data Sets

21 January 2018

1 reference

https://api.crossref.org/works/10.1186%2FS13321-017-0235-X

Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks.

21 January 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/29086083

12 December 2020

inferred from PubMed ID database lookup

Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules.

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/29086083

12 December 2020

inferred from PubMed ID database lookup

SPROUT: recent developments in the de novo design of molecules

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/29086083

12 December 2020

inferred from PubMed ID database lookup

Identifiers

DOI

10.1186/S13321-017-0235-X

1 reference

journals/jcheminf/OlivecronaBEC17

6 November 2017

1 reference

1 reference

DBLP Dataset 2021-01-02

Dimensions Publication ID

28 January 2021

1 reference

9 September 2019

https://scigraph.springernature.com/pub.10.1186/s13321-017-0235-x

Fatcat ID

release_mgwd2kpma5elni3gycy7tomwj4

1 reference

Fatcat

https://api.fatcat.wiki/v0/release/mgwd2kpma5elni3gycy7tomwj4

24 November 2022

mapped directly with Wikidata item

1 reference

6 November 2017

1 reference