(Q35604907)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25883137%20AND%20SRC:MED&resulttype=core&format=json

5 March 2020

title

FAF-Drugs3: a web server for compound property calculation and chemical library design (English)

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25883137%20AND%20SRC:MED&resulttype=core&format=json

5 March 2020

1 reference

4

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25883137%20AND%20SRC:MED&resulttype=core&format=json

5 March 2020

5

Bruno O Villoutreix

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25883137%20AND%20SRC:MED&resulttype=core&format=json

5 March 2020

author name string

David Lagorce

series ordinal

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25883137%20AND%20SRC:MED&resulttype=core&format=json

5 March 2020

Olivier Sperandio

series ordinal

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25883137%20AND%20SRC:MED&resulttype=core&format=json

5 March 2020

Jonathan B Baell

series ordinal

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25883137%20AND%20SRC:MED&resulttype=core&format=json

5 March 2020

language of work or name

English

0 references

publication date

16 April 2015

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25883137%20AND%20SRC:MED&resulttype=core&format=json

5 March 2020

published in

Nucleic Acids Research

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25883137%20AND%20SRC:MED&resulttype=core&format=json

5 March 2020

volume

43

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25883137%20AND%20SRC:MED&resulttype=core&format=json

5 March 2020

issue

W1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25883137%20AND%20SRC:MED&resulttype=core&format=json

5 March 2020

page(s)

W200-7

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25883137%20AND%20SRC:MED&resulttype=core&format=json

Creative Commons Attribution-NonCommercial 4.0 International

5 March 2020

copyright license

start time

11 November 2016

1 reference

April 2022 Public Data File from Crossref

copyright status

copyrighted

0 references

cites work

Promiscuous 2-aminothiazoles (PrATs): a frequent hitting scaffold.

1 reference

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Chemistry: Chemical con artists foil drug discovery

27 July 2018

1 reference

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Oral druggable space beyond the rule of 5: insights from drugs and clinical candidates.

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

One hundred thousand mouse clicks down the road: selected online resources supporting drug discovery collected over a decade

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

iPPI-DB: a manually curated and interactive database of small non-peptide inhibitors of protein-protein interactions

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

Locating sweet spots for screening hits and evaluating pan-assay interference filters from the performance analysis of two lead-like libraries

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

A review of the electrophilic reaction chemistry involved in covalent protein binding relevant to toxicity

27 July 2018

1 reference

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Structural alert/reactive metabolite concept as applied in medicinal chemistry to mitigate the risk of idiosyncratic drug toxicity: a perspective based on the critical examination of trends in the top 200 drugs marketed in the United States

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

The FAF-Drugs2 server: a multistep engine to prepare electronic chemical compound collections

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

Mechanisms of chemical carcinogenicity and mutagenicity: a review with implications for predictive toxicology

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

Probing the probes: fitness factors for small molecule tools

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

Getting physical in drug discovery: a contemporary perspective on solubility and hydrophobicity

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

Designing focused chemical libraries enriched in protein-protein interaction inhibitors using machine-learning methods

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

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

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

Mobyle: a new full web bioinformatics framework

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

Assessment of the blood-brain barrier in CNS drug discovery

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

Physiochemical drug properties associated with in vivo toxicological outcomes

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

Lessons learnt from assembling screening libraries for drug discovery for neglected diseases

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

FAF-Drugs: free ADME/tox filtering of compound collections.

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

An empirical process for the design of high-throughput screening deck filters.

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

A comprehensive listing of bioactivation pathways of organic functional groups

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

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

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

A ‘Rule of Three’ for fragment-based lead discovery?

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

Filtering databases and chemical libraries

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

Molecular properties that influence the oral bioavailability of drug candidates

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

A Common Mechanism Underlying Promiscuous Inhibitors from Virtual and High-Throughput Screening

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

Property distribution of drug-related chemical databases.

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

How does the quality of phospholipidosis data influence the predictivity of structural alerts?

27 July 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

ProTox: a web server for the in silico prediction of rodent oral toxicity

25 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

Chemical predictive modelling to improve compound quality

25 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

Rules for identifying potentially reactive or promiscuous compounds

25 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

e-Drug3D: 3D structure collections dedicated to drug repurposing and fragment-based drug design.

25 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

Recent advances on aqueous solubility prediction

25 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

Frog2: Efficient 3D conformation ensemble generator for small compounds.

25 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

Escape from flatland: increasing saturation as an approach to improving clinical success.

25 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

Aggregator compounds confound amyloid fibrillization assay

25 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

Computation of octanol-water partition coefficients by guiding an additive model with knowledge

25 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

ESOL: estimating aqueous solubility directly from molecular structure.

25 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

Development of a virtual screening method for identification of "frequent hitters" in compound libraries

25 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

Structure activity relationships in skin sensitization using the murine local lymph node assay

25 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

From Structure Diagrams to Visual Chemical Patterns

25 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=4489254

Analysis of the calculated physicochemical properties of respiratory drugs: can we design for inhaled drugs yet?

15 November 2018

1 reference

12 December 2020

The influence of lead discovery strategies on the properties of drug candidates

1 reference

12 December 2020

In silico prediction of aqueous solubility: a multimodel protocol based on chemical similarity

1 reference

12 December 2020

Generation of a set of simple, interpretable ADMET rules of thumb

1 reference

12 December 2020

Prediction of drug absorption using multivariate statistics

1 reference

12 December 2020

In silico ADMET traffic lights as a tool for the prioritization of HTS hits

1 reference

12 December 2020

Identifiers

DOI

10.1093/NAR/GKV353

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25883137%20AND%20SRC:MED&resulttype=core&format=json

journals/nar/LagorceSBMV15

5 March 2020

DBLP publication ID

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:25883137%20AND%20SRC:MED&resulttype=core&format=json

5 March 2020

1 reference