QSAR-Driven Discovery of Novel Chemical Scaffolds Active against Schistosoma mansoni (Q37616239)

21 August 2017

QSAR-Driven Discovery of Novel Chemical Scaffolds Active against Schistosoma mansoni (English)

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21 August 2017

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Cleber Camilo Melo-Filho

Cleber C Melo-Filho

1

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Bruno J. Neves

Bruno J Neves

4

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Rodolpho C. Braga

Rodolpho C Braga

Floriano Paes Silva-Junior

3

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Floriano P Silva-Junior

14

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Nicholas Furnham

11

Nicholas Furnham

1 reference

21 August 2017

Rafael F Dantas

2

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21 August 2017

Mario R Senger

5

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21 August 2017

Walter C G Valente

6

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21 August 2017

João M Rezende-Neto

7

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21 August 2017

Willian T Chaves

8

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21 August 2017

Eugene N Muratov

9

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21 August 2017

Ross A Paveley

10

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21 August 2017

Lee Kamentsky

12

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21 August 2017

Anne E Carpenter

13

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21 August 2017

Carolina H Andrade

15

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21 August 2017

2 June 2016

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Journal of Chemical Information and Modeling

21 August 2017

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21 August 2017

56

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21 August 2017

7

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21 August 2017

1357-1372

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Best Practices for QSAR Model Development, Validation, and Exploitation

21 August 2017

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https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

Ligand-Based Discovery of a New Scaffold for Allosteric Modulation of the μ-Opioid Receptor

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

Discovery of Novel CXCR2 Inhibitors Using Ligand-Based Pharmacophore Models

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

Tuning HERG out: antitarget QSAR models for drug development

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

23 August 2017

Human schistosomiasis

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

Orally active antischistosomal early leads identified from the open access malaria box

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

QSAR modeling: where have you been? Where are you going to?

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

Early phase drug discovery: cheminformatics and computational techniques in identifying lead series

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

Development of an in vitro drug screening assay using Schistosoma haematobium schistosomula

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

Whole organism high-content screening by label-free, image-based Bayesian classification for parasitic diseases

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

Thioredoxin glutathione reductase as a novel drug target: evidence from Schistosoma japonicum

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

A systematically improved high quality genome and transcriptome of the human blood fluke Schistosoma mansoni

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

Drug discovery in the age of systems biology: the rise of computational approaches for data integration.

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

Classification of scaffold-hopping approaches

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

Improved structure, function and compatibility for CellProfiler: modular high-throughput image analysis software

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

Comparison of microscopy and Alamar blue reduction in a larval based assay for schistosome drug screening

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

Mapping the Catalytic Cycle of Schistosoma mansoni Thioredoxin Glutathione Reductase by X-ray Crystallography

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

4D-QSAR: perspectives in drug design.

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

Trust, but verify: on the importance of chemical structure curation in cheminformatics and QSAR modeling research

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

High content screening: seeing is believing.

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

Conformer generation with OMEGA: algorithm and validation using high quality structures from the Protein Databank and Cambridge Structural Database

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

Structure mechanism insights and the role of nitric oxide donation guide the development of oxadiazole-2-oxides as therapeutic agents against schistosomiasis

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

The genome of the blood fluke Schistosoma mansoni

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

Identification of oxadiazoles as new drug leads for the control of schistosomiasis

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

Glutathione reductase and thioredoxin reductase at the crossroad: the structure of Schistosoma mansoni thioredoxin glutathione reductase

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

Chemotherapy of schistosomiasis: present and future

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

Thioredoxin glutathione reductase from Schistosoma mansoni: an essential parasite enzyme and a key drug target

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

23 August 2017

Human schistosomiasis

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

Integrated Modeling Program, Applied Chemical Theory (IMPACT)

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

A hierarchical approach to all-atom protein loop prediction

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

The many roles of computation in drug discovery

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

Schistosomiasis control: keep taking the tablets.

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

ADMET in silico modelling: towards prediction paradise?

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

Topomer CoMFA: a design methodology for rapid lead optimization

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

Reoptimization of MDL keys for use in drug discovery

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

Fast, efficient generation of high-quality atomic charges. AM1-BCC model: II. Parameterization and validation

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

23 August 2017

The Protein Data Bank

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

Natural products as leads in schistosome drug discovery.

23 August 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

Virtual screening strategies in medicinal chemistry: the state of the art and current challenges.

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

3D-QSAR approaches in drug design: perspectives to generate reliable CoMFA models

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

Automated imaging and other developments in whole-organism anthelmintic screening

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

Schistosomes: challenges in compound screening

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

Fingerprint design and engineering strategies: rationalizing and improving similarity search performance

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

Susceptibility or resistance of praziquantel in human schistosomiasis: a review

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

Effectiveness of 2D Fingerprints for Scaffold Hopping

6 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

Curation of chemogenomics data

14 September 2017

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

Inhibitory effects and analysis of RNA interference on thioredoxin glutathione reductase expression in Schistosoma japonicum

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

3D-Pharmacophore mapping of thymidine-based inhibitors of TMPK as potential antituberculosis agents

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

New drugs for an ancient parasite

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

Hierarchic system of QSAR models (1D-4D) on the base of simplex representation of molecular structure

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

Ligand-based structural hypotheses for virtual screening

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

Discovery of new potential hits of Plasmodium falciparum enoyl-ACP reductase through ligand- and structure-based drug design approaches

1 September 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

2 October 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

A comparison of different electrostatic potentials on prediction accuracy in CoMFA and CoMSIA studies

3 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

Comparison of Shape-Matching and Docking as Virtual Screening Tools

3 December 2018

1 reference

https://eutils.ncbi.nlm.nih.gov/entrez/eutils/elink.fcgi?dbfrom=pmc&linkname=pmc_refs_pubmed&retmode=json&id=5283162

3 December 2018

1 reference

12 December 2020

Chemoinformatics: recent advances at the interfaces between computer and chemical information sciences, chemistry, and drug discovery

1 reference

12 December 2020

Epik: a software program for pK( a ) prediction and protonation state generation for drug-like molecules

1 reference

12 December 2020

On the Role of the Crystal Environment in Determining Protein Side-chain Conformations

1 reference

12 December 2020

Challenges for academic drug discovery

1 reference

12 December 2020

1 reference

12 December 2020

Oltipraz-induced decrease in the activity of cytosolic glutathione S-Transferase in Schistosoma mansoni

1 reference

12 December 2020

Identifiers

DOI

10.1021/ACS.JCIM.6B00055

1 reference

journals/jcisd/Melo-FilhoDBNSV16

21 August 2017

1 reference

DBLP Dataset 2021-01-02

28 January 2021

1 reference

21 August 2017

PubMed publication ID

27253773

1 reference