(Q52659131)

5 May 2018

https://api.crossref.org/v1/works/http://dx.doi.org/10.1021/acscentsci.7b00572

26 October 2019

title

Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules (English)

1 reference

https://api.crossref.org/v1/works/http://dx.doi.org/10.1021/acscentsci.7b00572

26 October 2019

1 reference

Rafael Gómez-Bombarelli

1

1 reference

https://api.crossref.org/v1/works/http://dx.doi.org/10.1021/acscentsci.7b00572

26 October 2019

Jennifer N Wei

2

1 reference

https://api.crossref.org/v1/works/http://dx.doi.org/10.1021/acscentsci.7b00572

26 October 2019

Dennis Sheberla

6

1 reference

https://api.crossref.org/v1/works/http://dx.doi.org/10.1021/acscentsci.7b00572

26 October 2019

Alán Aspuru-Guzik

10

1 reference

https://api.crossref.org/v1/works/http://dx.doi.org/10.1021/acscentsci.7b00572

Jorge Aguilera-Iparraguirre

26 October 2019

7

object named as

Jorge Aguilera-Iparraguirre

2 references

5 May 2018

https://api.crossref.org/v1/works/http://dx.doi.org/10.1021/acscentsci.7b00572

26 October 2019

8

Timothy D. Hirzel

1 reference

https://api.crossref.org/v1/works/http://dx.doi.org/10.1021/acscentsci.7b00572

26 October 2019

3

David Duvenaud

2 references

5 May 2018

https://api.crossref.org/v1/works/http://dx.doi.org/10.1021/acscentsci.7b00572

26 October 2019

author name string

José Miguel Hernández-Lobato

4

2 references

5 May 2018

https://api.crossref.org/v1/works/http://dx.doi.org/10.1021/acscentsci.7b00572

26 October 2019

Benjamín Sánchez-Lengeling

5

2 references

5 May 2018

https://api.crossref.org/v1/works/http://dx.doi.org/10.1021/acscentsci.7b00572

26 October 2019

Ryan P. Adams

9

1 reference

https://api.crossref.org/v1/works/http://dx.doi.org/10.1021/acscentsci.7b00572

26 October 2019

language of work or name

English

0 references

publication date

12 January 2018

2 references

5 May 2018

https://api.crossref.org/v1/works/http://dx.doi.org/10.1021/acscentsci.7b00572

26 October 2019

2 references

5 May 2018

https://api.crossref.org/v1/works/http://dx.doi.org/10.1021/acscentsci.7b00572

26 October 2019

volume

4

2 references

5 May 2018

https://api.crossref.org/v1/works/http://dx.doi.org/10.1021/acscentsci.7b00572

26 October 2019

issue

2

2 references

5 May 2018

https://api.crossref.org/v1/works/http://dx.doi.org/10.1021/acscentsci.7b00572

26 October 2019

page(s)

268-276

2 references

5 May 2018

https://api.crossref.org/v1/works/http://dx.doi.org/10.1021/acscentsci.7b00572

Molecular graph convolutions: moving beyond fingerprints.

26 October 2019

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1 reference

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Efficient Computational Screening of Organic Polymer Photovoltaics

22 May 2018

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Quantum chemistry structures and properties of 134 kilo molecules

22 May 2018

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5833007

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22 May 2018

1 reference

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Strategy to discover diverse optimal molecules in the small molecule universe

22 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5833007

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

22 May 2018

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

22 May 2018

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22 May 2018

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ZINC: a free tool to discover chemistry for biology

22 May 2018

1 reference

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Recognizing pitfalls in virtual screening: a critical review

22 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5833007

Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning

22 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5833007

Structure-based virtual screening for drug discovery: a problem-centric review

22 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5833007

Quantifying the chemical beauty of drugs.

22 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5833007

Extended-connectivity fingerprints

22 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5833007

Virtual screening: an endless staircase?

22 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5833007

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

22 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5833007

Virtual screening of chemical libraries

22 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5833007

ChemTS: an efficient python library for de novo molecular generation.

22 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5833007

Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks

13 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5833007

Application of Generative Autoencoder in de Novo Molecular Design.

13 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5833007

Retrosynthetic Reaction Prediction Using Neural Sequence-to-Sequence Models.

13 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5833007

Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening and experimental approach.

13 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5833007

Exploring chemical space with discrete, gradient, and hybrid optimization methods

13 August 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5833007

Designing Molecules by Optimizing Potentials

13 August 2018

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/29532027

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

Chemical space travel

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/29532027

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

MoleculeNet: a benchmark for molecular machine learning.

1 reference

PubMed

https://pubmed.ncbi.nlm.nih.gov/29532027

inferred from PubMed ID database lookup

12 December 2020

based on heuristic

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

1 reference

28 May 2022

https://opencitations.net/index/coci/api/v1/citations/10.1021/CI00057A005

Identifiers

2 references

5 May 2018

https://api.crossref.org/v1/works/http://dx.doi.org/10.1021/acscentsci.7b00572

26 October 2019

0 references

1 reference

5 May 2018

PubMed publication ID

29532027

1 reference

5 May 2018