(Q27000720)

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23688234%20AND%20SRC:MED&resulttype=core&format=json

1 March 2020

title

Hit identification and optimization in virtual screening: practical recommendations based on a critical literature analysis (English)

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23688234%20AND%20SRC:MED&resulttype=core&format=json

1 March 2020

1 reference

9

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23688234%20AND%20SRC:MED&resulttype=core&format=json

1 March 2020

author name string

Tian Zhu

1

2 references

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23688234%20AND%20SRC:MED&resulttype=core&format=json

1 March 2020

Shuyi Cao

2

2 references

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23688234%20AND%20SRC:MED&resulttype=core&format=json

1 March 2020

Pin-Chih Su

3

2 references

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23688234%20AND%20SRC:MED&resulttype=core&format=json

1 March 2020

Ram Patel

4

2 references

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23688234%20AND%20SRC:MED&resulttype=core&format=json

1 March 2020

Darshan Shah

5

2 references

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23688234%20AND%20SRC:MED&resulttype=core&format=json

1 March 2020

Richard Szukala

7

2 references

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23688234%20AND%20SRC:MED&resulttype=core&format=json

1 March 2020

Heta B Chokshi

6

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23688234%20AND%20SRC:MED&resulttype=core&format=json

1 March 2020

Michael E Johnson

8

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23688234%20AND%20SRC:MED&resulttype=core&format=json

1 March 2020

language of work or name

1 reference

7 June 2013

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23688234%20AND%20SRC:MED&resulttype=core&format=json

Journal of Medicinal Chemistry

1 March 2020

published in

2 references

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23688234%20AND%20SRC:MED&resulttype=core&format=json

1 March 2020

volume

56

2 references

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23688234%20AND%20SRC:MED&resulttype=core&format=json

1 March 2020

issue

17

2 references

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23688234%20AND%20SRC:MED&resulttype=core&format=json

1 March 2020

page(s)

6560-6572

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23688234%20AND%20SRC:MED&resulttype=core&format=json

The maximal affinity of ligands

1 March 2020

cites work

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Discovery and optimization of a novel spiropyrrolidine inhibitor of β-secretase (BACE1) through fragment-based drug design

21 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Complementarity Between a Docking and a High-Throughput Screen in Discovering New Cruzain Inhibitors

21 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Comprehensive Mechanistic Analysis of Hits from High-Throughput and Docking Screens against β-Lactamase

21 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

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

21 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Rational methods for the selection of diverse screening compounds

21 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Exploring DNA topoisomerase I ligand space in search of novel anticancer agents

21 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

On Outliers and Activity Cliffs - Why QSAR Often Disappoints

21 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

21 March 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

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

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

A critical assessment of docking programs and scoring functions

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Can the pharmaceutical industry reduce attrition rates?

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Ligand efficiency: a useful metric for lead selection

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Novel N-Substituted Benzimidazolones as Potent, Selective, CNS-Penetrant, and Orally Active M1 mAChR Agonists

7 April 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Theoretical and experimental relationships between percent inhibition and IC50 data observed in high-throughput screening

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Fragment-based approaches in drug discovery and chemical biology

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Virtual compound screening in drug discovery

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Recognizing pitfalls in virtual screening: a critical review

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Design, Synthesis and Biological Evaluation of a Series of Novel Axl Kinase Inhibitors

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Design and synthesis of small molecule RhoA inhibitors: a new promising therapy for cardiovascular diseases?

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Probing the links between in vitro potency, ADMET and physicochemical parameters.

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

State-of-the-art in ligand-based virtual screening

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Identifying actives from HTS data sets: practical approaches for the selection of an appropriate HTS data-processing method and quality control review

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Small molecule correctors of F508del-CFTR discovered by structure-based virtual screening

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Quo vadis, virtual screening? A comprehensive survey of prospective applications

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Comprehensive assessment of ADMET risks in drug discovery

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Pharmacophore-based discovery of small-molecule inhibitors of protein-protein interactions between HIV-1 integrase and cellular cofactor LEDGF/p75.

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Structure-based discovery of triphenylmethane derivatives as inhibitors of hepatitis C virus helicase

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Efficient drug lead discovery and optimization

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Virtual screening and its integration with modern drug design technologies.

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Search for non-nucleoside inhibitors of HIV-1 reverse transcriptase using chemical similarity, molecular docking, and MM-GB/SA scoring

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

High-throughput screening assays for the identification of chemical probes

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

In silico pharmacology for drug discovery: applications to targets and beyond

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Discovery of inhibitors of the pentein superfamily protein dimethylarginine dimethylaminohydrolase (DDAH), by virtual screening and hit analysis.

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Designing screens: how to make your hits a hit.

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Molecular properties that influence the oral bioavailability of drug candidates

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Molecular docking and high-throughput screening for novel inhibitors of protein tyrosine phosphatase-1B.

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Prediction of 'drug-likeness'.

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Is there a difference between leads and drugs? A historical perspective

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Drug-like properties and the causes of poor solubility and poor permeability

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

admetSAR: a comprehensive source and free tool for assessment of chemical ADMET properties

28 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Rules for identifying potentially reactive or promiscuous compounds

31 May 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Extending the activity cliff concept: structural categorization of activity cliffs and systematic identification of different types of cliffs in the ChEMBL database

28 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Exploring activity cliffs in medicinal chemistry

28 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Combined approach using ligand efficiency, cross-docking, and antitarget hits for wild-type and drug-resistant Y181C HIV-1 reverse transcriptase.

28 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

An improved malachite green assay of phosphate: mechanism and application.

28 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

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

28 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Discovery of novel and cardioselective diltiazem-like calcium channel blockers via virtual screening

28 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Virtual screening for novel quorum sensing inhibitors to eradicate biofilm formation of Pseudomonas aeruginosa.

28 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Evaluating virtual screening methods: good and bad metrics for the "early recognition" problem.

28 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

The scaffold tree--visualization of the scaffold universe by hierarchical scaffold classification

28 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Fragment-based drug design: how big is too big?

28 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Consideration of molecular weight during compound selection in virtual target-based database screening

28 November 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=3772997

Discovery of highly selective inhibitors of human fatty acid binding protein 4 (FABP4) by virtual screening

28 November 2018

1 reference

12 December 2020

VolSurf: a new tool for the pharmacokinetic optimization of lead compounds

1 reference

12 December 2020

Exploration tools for drug discovery and beyond: applying SciFinder to interdisciplinary research

1 reference

12 December 2020

Ligand binding efficiency: trends, physical basis, and implications

1 reference

12 December 2020

Unbiasing scoring functions: a new normalization and rescoring strategy

1 reference

12 December 2020

Identifiers

DOI

10.1021/JM301916B

2 references

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23688234%20AND%20SRC:MED&resulttype=core&format=json

1 March 2020

1 reference

2 references

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23688234%20AND%20SRC:MED&resulttype=core&format=json

1 March 2020

PubMed publication ID

23688234

2 references

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23688234%20AND%20SRC:MED&resulttype=core&format=json