DrugEx v2: de novo design of drug molecules by Pareto-based multi-objective reinforcement learning in polypharmacology (Q109558274)

3

1 reference

13 November 2021

Adriaan P. IJzerman

5

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Crossref

13 November 2021

Gerard J. P. van Westen

object named as

Gerard J. P. van Westen

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1 reference

13 November 2021

Michael T. M. Emmerich

ORCID iD

0000-0002-7342-2090

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Crossref

Journal of Cheminformatics

13 November 2021

language of work or name

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13 November 2021

12 November 2021

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13 November 2021

1 reference

13 November 2021

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13 November 2021

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13 November 2021

Computational polypharmacology: a new paradigm for drug discovery

1

0 references

When good drugs go bad.

2

Large-scale prediction and testing of drug activity on side-effect targets

0 references

3

Lessons learned from the fate of AstraZeneca's drug pipeline: a five-dimensional framework

0 references

4

WITHDRAWN--a resource for withdrawn and discontinued drugs

0 references

5

Network pharmacology: the next paradigm in drug discovery

0 references

6

Polypharmacology: challenges and opportunities in drug discovery

0 references

7

Which compound to select in lead optimization? Prospectively validated proteochemometric models guide preclinical development

0 references

8

The efficiency of multi-target drugs: the network approach might help drug design

0 references

9

Adenosine receptors as drug targets

0 references

10

International Union of Basic and Clinical Pharmacology. LXXXI. Nomenclature and classification of adenosine receptors--an update

0 references

11

Adenosine receptors as drug targets--what are the challenges?

0 references

12

HERG, a Human Inward Rectifier in the Voltage-Gated Potassium Channel Family

0 references

13

Blockade of HERG potassium currents by fluvoxamine: incomplete attenuation by S6 mutations at F656 or Y652

0 references

14

hERG potassium channels and cardiac arrhythmia

0 references

15

0 references

16

0 references

The rise of deep learning in drug discovery

17

ChEMBL: a large-scale bioactivity database for drug discovery

0 references

18

Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set.

0 references

19

An exploration strategy improves the diversity of de novo ligands using deep reinforcement learning: a case for the adenosine A2A receptor

cites as data source

0 references

20

extends the cited work

0 references

RDKit

21

object named as

RDKit: Open-Source Cheminformatics Software. http://www.rdkit.org.

Extended-connectivity fingerprints

0 references

22

0 references

scikit-learn

23

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

object named as

Scikit-Learn: machine learning in Python. http://www.scikit-learn.org/.

0 references

27

Quantifying the chemical beauty of drugs.

0 references

28

A tutorial on multiobjective optimization: fundamentals and evolutionary methods

0 references

30

Computational Approaches for De Novo Drug Design: Past, Present, and Future

0 references

31

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

extends the cited work

0 references

32

Multi-objective evolutionary design of adenosine receptor ligands

0 references

33

Multi-objective optimization methods in drug design.

0 references

34

Measuring biological diversity

0 references

35

Application of portfolio optimization to drug discovery

0 references

36

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

0 references

37

Molecular de-novo design through deep reinforcement learning

0 references

38

REINVENT 2.0: An AI Tool for De Novo Drug Design

0 references

40

GuacaMol: Benchmarking Models for de Novo Molecular Design

0 references

41

uses data from

Optimizing distributions over molecular space. An Objective-Reinforced Generative Adversarial Network for Inverse-design Chemistry (ORGANIC)

0 references

42

0 references

1 reference

https://opencitations.net/index/coci/api/v1/references/10.1186/S13321-021-00561-9

COCI

reference URL

The use of fast photochemical oxidation of proteins coupled with mass spectrometry in protein therapeutics discovery and development

10 December 2022

1 reference

14 October 2024

https://opencitations.net/index/api/v1/references/10.1186/S13321-021-00561-9

Evaluation of 12 kits for HIV antibody detection with a reference panel of African sera

1 reference

14 October 2024

https://opencitations.net/index/api/v1/references/10.1186/S13321-021-00561-9

Identifiers

DOI

10.1186/S13321-021-00561-9

1 reference

Crossref