(Q40325980)

19 September 2017

Mappability of drug-like space: towards a polypharmacologically competent map of drug-relevant compounds (English)

1 reference

19 September 2017

Pavel Sidorov

1

0 references

Gilles Marcou

object named as

Gilles Marcou

series ordinal

3

0 references

Dragos Horvath

series ordinal

5

object named as

Dragos Horvath

1 reference

19 September 2017

Helena Gaspar

2

1 reference

PubMed ID

26564142

19 September 2017

Alexandre Varnek

series ordinal

4

1 reference

19 September 2017

12 November 2015

1 reference

Journal of Computer - Aided Molecular Design

19 September 2017

1 reference

19 September 2017

29

1 reference

19 September 2017

12

1 reference

19 September 2017

1087-1108

1 reference

https://scigraph.springernature.com/pub.10.1007/s10822-015-9882-z

19 September 2017

0 references

cites work

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

1 reference

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Identifying the macromolecular targets of de novo-designed chemical entities through self-organizing map consensus

21 January 2018

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Using self-organizing maps to accelerate similarity search

21 January 2018

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Stochastic proximity embedding.

21 January 2018

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DataWarrior: an open-source program for chemistry aware data visualization and analysis

21 January 2018

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Generative topographic mapping-based classification models and their applicability domain: application to the biopharmaceutics Drug Disposition Classification System (BDDCS).

21 January 2018

1 reference

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Generative Topographic Mapping (GTM): Universal Tool for Data Visualization, Structure-Activity Modeling and Dataset Comparison.

21 January 2018

1 reference

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Chemography: the art of navigating in chemical space.

21 January 2018

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Bioactivity-guided mapping and navigation of chemical space.

21 January 2018

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Oncology exploration: charting cancer medicinal chemistry space

21 January 2018

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The chemical and environmental property space of REACH chemicals

21 January 2018

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Design of a general-purpose European compound screening library for EU-OPENSCREEN.

21 January 2018

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Ligand efficiency indices for an effective mapping of chemico-biological space: the concept of an atlas-like representation.

21 January 2018

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Global mapping of pharmacological space

21 January 2018

1 reference

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

21 January 2018

1 reference

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

21 January 2018

1 reference

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Local neighborhood behavior in a combinatorial library context

21 January 2018

1 reference

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ISIDA Property-Labelled Fragment Descriptors.

21 January 2018

1 reference

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ISIDA - Platform for Virtual Screening Based on Fragment and Pharmacophoric Descriptors

21 January 2018

1 reference

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Successful “In Silico” Design of New Efficient Uranyl Binders

21 January 2018

1 reference

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Chemical data visualization and analysis with incremental generative topographic mapping: big data challenge

21 January 2018

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21 January 2018

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Computational chemogenomics: is it more than inductive transfer?

21 January 2018

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A pharmacological organization of G protein-coupled receptors

21 January 2018

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Relating protein pharmacology by ligand chemistry

21 January 2018

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Do not hesitate to use Tversky-and other hints for successful active analogue searches with feature count descriptors

21 January 2018

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Substructural fragments: an universal language to encode reactions, molecular and supramolecular structures

21 January 2018

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ChEMBL: a large-scale bioactivity database for drug discovery

21 January 2018

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ZINC--a free database of commercially available compounds for virtual screening

21 January 2018

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https://api.crossref.org/works/10.1007%2FS10822-015-9882-Z

Human intestinal transporter database: QSAR modeling and virtual profiling of drug uptake, efflux and interactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-015-9882-Z

Electrochemical properties of substituted 2-methyl-1,4-naphthoquinones: redox behavior predictions

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-015-9882-Z

Synthesis and biological evaluation of 1,4-naphthoquinones and quinoline-5,8-diones as antimalarial and schistosomicidal agents

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-015-9882-Z

Glutathione reductase-catalyzed cascade of redox reactions to bioactivate potent antimalarial 1,4-naphthoquinones--a new strategy to combat malarial parasites

21 January 2018

1 reference

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A prodrug form of a Plasmodium falciparum glutathione reductase inhibitor conjugated with a 4-anilinoquinoline.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-015-9882-Z

Chemical Similarity Searching

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-015-9882-Z

G-protein-coupled receptor affinity prediction based on the use of a profiling dataset: QSAR design, synthesis, and experimental validation

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-015-9882-Z

The development of COX2 inhibitors

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-015-9882-Z

The novel benzopyran class of selective cyclooxygenase-2 inhibitors. Part III: the three microdose candidates

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-015-9882-Z

Adenosine receptors: pharmacology, structure-activity relationships, and therapeutic potential

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-015-9882-Z

Adenosine receptors: new opportunities for future drugs.

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-015-9882-Z

Protein kinase inhibitors: the tyrosine-specific protein kinases

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-015-9882-Z

Protein tyrosine kinase inhibitors as novel therapeutic agents

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-015-9882-Z

The selectivity of protein kinase inhibitors: a further update

21 January 2018

1 reference

https://api.crossref.org/works/10.1007%2FS10822-015-9882-Z

The Generalization of `Student's' Problem when Several Different Population Variances are Involved

21 January 2018

1 reference

12 December 2020

New cyclooxygenase-2/5-lipoxygenase inhibitors. 3. 7-tert-butyl-2, 3-dihydro-3,3-dimethylbenzofuran derivatives as gastrointestinal safe antiinflammatory and analgesic agents: variations at the 5 position

1 reference

12 December 2020

GTM-Based QSAR Models and Their Applicability Domains.

1 reference

12 December 2020

Protein affinity map of chemical space.

1 reference

12 December 2020

Specificity and mechanism of action of some commonly used protein kinase inhibitors

1 reference

12 December 2020

Protein tyrosine kinase inhibitors.

1 reference

12 December 2020

Neighborhood behavior of in silico structural spaces with respect to in vitro activity spaces--a benchmark for neighborhood behavior assessment of different in silico similarity metrics

1 reference

12 December 2020

10.1007/S10822-015-9882-Z

Identifiers

DOI

1 reference

journals/jcamd/SidorovGMVH15

19 September 2017

1 reference

DBLP Dataset 2021-01-02

Dimensions Publication ID

28 January 2021

0 references

1 reference

PubMed ID

26564142