(Q38712793)

5 September 2017

title

Use of machine learning approaches for novel drug discovery (English)

1 reference

5 September 2017

0 references

1 reference

2

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26814169%20AND%20SRC:MED&resulttype=core&format=json

11 June 2020

Luis P B Scott

4

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26814169%20AND%20SRC:MED&resulttype=core&format=json

11 June 2020

Kathia M Honorio

6

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26814169%20AND%20SRC:MED&resulttype=core&format=json

11 June 2020

author name string

Angélica Nakagawa Lima

1

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26814169%20AND%20SRC:MED&resulttype=core&format=json

11 June 2020

Gustavo Henrique Goulart Trossini

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26814169%20AND%20SRC:MED&resulttype=core&format=json

11 June 2020

Vinícius Gonçalves Maltarollo

5

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26814169%20AND%20SRC:MED&resulttype=core&format=json

11 June 2020

language of work or name

English

0 references

publication date

27 January 2016

1 reference

Expert Opinion on Drug Discovery

5 September 2017

published in

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26814169%20AND%20SRC:MED&resulttype=core&format=json

11 June 2020

volume

11

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26814169%20AND%20SRC:MED&resulttype=core&format=json

11 June 2020

issue

3

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26814169%20AND%20SRC:MED&resulttype=core&format=json

11 June 2020

page(s)

225-239

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26814169%20AND%20SRC:MED&resulttype=core&format=json

describes a project that uses

11 June 2020

1 reference

Os produtos naturais e a química medicinal moderna

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Virtual screening and its integration with modern drug design technologies.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Active-learning strategies in computer-assisted drug discovery

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Drug discovery: a historical perspective

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Computational systems approach for drug target discovery.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Maximizing computational tools for successful drug discovery.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Advances in computational methods to predict the biological activity of compounds.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Modern drug discovery technologies: opportunities and challenges in lead discovery.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Machine learning in bioinformatics

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Machine learning approaches for the prediction of signal peptides and other protein sorting signals

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Machine learning approach for the prediction of protein secondary structure.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Identification of protein functions using a machine-learning approach based on sequence-derived properties

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Machine learning in virtual screening.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

New approaches to QSAR: Neural networks and machine learning

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

A machine learning-based method to improve docking scoring functions and its application to drug repurposing

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Machine learning techniques for in silico modeling of drug metabolism

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Applying machine learning techniques for ADME-Tox prediction: a review

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Theodor Bücher Lecture. Metabolomics, modelling and machine learning in systems biology - towards an understanding of the languages of cells. Delivered on 3 July 2005 at the 30th FEBS Congress and the 9th IUBMB conference in Budapest.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Machine-learning approaches in drug discovery: methods and applications

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Molecular fingerprint similarity search in virtual screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Fingerprint-based consensus virtual screening towards structurally new 5-HT(6)R ligands.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Best Practices for QSAR Model Development, Validation, and Exploitation

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Machine learning techniques and drug design.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

How to recognize and workaround pitfalls in QSAR studies: a critical review

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Machine learning methods for property prediction in chemoinformatics: Quo Vadis?

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

In silico machine learning methods in drug development

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Influence relevance voting: an accurate and interpretable virtual high throughput screening method

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Comparative analysis of local and consensus quantitative structure-activity relationship approaches for the prediction of bioconcentration factor

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Introducing conformal prediction in predictive modeling. A transparent and flexible alternative to applicability domain determination.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

The Relative Importance of Domain Applicability Metrics for Estimating Prediction Errors in QSAR Varies with Training Set Diversity

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

The Problem of Overfitting

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Benchmarking Variable Selection in QSAR.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Choosing feature selection and learning algorithms in QSAR.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Classification of cytochrome P450 1A2 inhibitors and noninhibitors by machine learning techniques.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Drug/nondrug classification using Support Vector Machines with various feature selection strategies.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

The influence of the inactives subset generation on the performance of machine learning methods

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Beryllium10: a free and simple tool for creating and managing group safety data sheets

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Rational design of peptide-based HIV proteinase inhibitors

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

The process of structure-based drug design

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

21 January 2018

The Protein Data Bank

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Molecular docking and structure-based drug design strategies

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Comparative protein modelling by satisfaction of spatial restraints

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Large-scale protein structure modeling of the Saccharomyces cerevisiae genome

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Machine learning methods for protein structure prediction

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

PCP-ML: protein characterization package for machine learning.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Conformational parameters for amino acids in helical, beta-sheet, and random coil regions calculated from proteins

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Prediction of protein secondary structure at better than 70% accuracy

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

PHD: predicting one-dimensional protein structure by profile-based neural networks

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Protein secondary structure prediction based on position-specific scoring matrices

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Stability of a 24-meric homopolymer: comparative studies of assembly-defective mutants of Rhodobacter capsulatus bacterioferritin and the native protein

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

A neural network method for prediction of beta-turn types in proteins using evolutionary information.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

JPred4: a protein secondary structure prediction server

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Exploiting the past and the future in protein secondary structure prediction

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Improving the prediction of protein secondary structure in three and eight classes using recurrent neural networks and profiles.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

SCRATCH: a protein structure and structural feature prediction server

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

The HMMTOP transmembrane topology prediction server

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Principles governing amino acid composition of integral membrane proteins: application to topology prediction

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Rotamer strain energy in protein helices - quantification of a major force opposing protein folding

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

A Hidden Markov Model method, capable of predicting and discriminating beta-barrel outer membrane proteins

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Protein secondary structure prediction using nearest-neighbor methods.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

A simple and fast secondary structure prediction method using hidden neural networks.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

HHblits: lightning-fast iterative protein sequence searching by HMM-HMM alignment

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Protein homology detection by HMM-HMM comparison

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

The HHpred interactive server for protein homology detection and structure prediction

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Predicting the secondary structure of globular proteins using neural network models

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Scalable web services for the PSIPRED Protein Analysis Workbench.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

A novel method of protein secondary structure prediction with high segment overlap measure: support vector machine approach.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Improved protein secondary structure prediction using support vector machine with a new encoding scheme and an advanced tertiary classifier

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Protein secondary structure prediction using local alignments

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Predicting small ligand binding sites in proteins using backbone structure

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

On the nature of cavities on protein surfaces: application to the identification of drug-binding sites

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

DoGSiteScorer: a web server for automatic binding site prediction, analysis and druggability assessment

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Improving protein-ligand binding site prediction accuracy by classification of inner pocket points using local features

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

NNScore: a neural-network-based scoring function for the characterization of protein-ligand complexes

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

NNScore 2.0: a neural-network receptor-ligand scoring function

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Analyzing the topology of active sites: on the prediction of pockets and subpockets

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Understanding and predicting druggability. A high-throughput method for detection of drug binding sites

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Protein secondary structure prediction with SPARROW.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Fpocket: an open source platform for ligand pocket detection.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

A statistical model to identify differentially expressed proteins in 2D PAGE gels

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Comparative structural analysis of a novel glutathioneS-transferase (ATU5508) from Agrobacterium tumefaciens at 2.0 A resolution.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Molecular recognition and docking algorithms

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

CSAR benchmark exercise of 2010: combined evaluation across all submitted scoring functions.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Proteome-scale docking: myth and reality

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Adenosine receptors and asthma.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Protein flexibility in docking and surface mapping

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

An inverse docking approach for identifying new potential anti-cancer targets.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Incorporation of flexibility into rigid-body docking: applications in rounds 3-5 of CAPRI.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

The PDBbind database: collection of binding affinities for protein-ligand complexes with known three-dimensional structures

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Aminoimidazolylmethyluracil analogues as potent inhibitors of thymidine phosphorylase and their bioreductive nitroimidazolyl prodrugs.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

BINANA: a novel algorithm for ligand-binding characterization

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Is the sigma2 receptor a histone binding protein?

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Comparing neural-network scoring functions and the state of the art: applications to common library screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Proteochemometric modeling of HIV protease susceptibility

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Proteochemometric modeling of drug resistance over the mutational space for multiple HIV protease variants and multiple protease inhibitors

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Proteochemometric modeling of the susceptibility of mutated variants of the HIV-1 virus to reverse transcriptase inhibitors

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Proteochemometrics analysis of substrate interactions with dengue virus NS3 proteases

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Multi-target drugs: the trend of drug research and development

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

QSAR studies in the discovery of novel type-II diabetic therapies

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Challenges in the design of multitarget drugs against multifactorial pathologies: a new life for medicinal chemistry?

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Prediction of compounds with closely related activity profiles using weighted support vector machine linear combinations

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Application of GQSAR for Scaffold Hopping and Lead Optimization in Multitarget Inhibitors

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Quantitative structure-activity relationship: promising advances in drug discovery platforms

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

QSAR multi-target in drug discovery: a review.

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Multi-target QSAR modelling in the analysis and design of HIV-HCV co-inhibitors: an in-silico study

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

In-silico approaches to multi-target drug discovery : computer aided multi-target drug design, multi-target virtual screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

A review of QSAR studies to discover new drug-like compounds actives against leishmaniasis and trypanosomiasis

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Principles of docking: An overview of search algorithms and a guide to scoring functions

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Normal mode analysis as a prerequisite for drug design: Application to matrix metalloproteinases inhibitors

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

Suppression of Type 1 Diabetes in NOD Mice by Bifunctional Peptide Inhibitor: Modulation of the Immunological Synapse Formation

21 January 2018

1 reference

https://api.crossref.org/works/10.1517%2F17460441.2016.1146250

10.1517/17460441.2016.1146250

21 January 2018

Identifiers

DOI

1 reference

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:26814169%20AND%20SRC:MED&resulttype=core&format=json

11 June 2020

1 reference