Significantly improved HIV inhibitor efficacy prediction employing proteochemometric models generated from antivirogram data.

Significantly improved HIV inhibitor efficacy prediction employing proteochemometric models generated from antivirogram data.

Infection with HIV cannot currently be cured; however it can be controlled by combination treatment with multiple anti-retroviral drugs. Given different viral genotypes for virtually each individual patient, the question now arises which drug combination to use to achieve effective treatment. With t...

Full description

Bibliographic Details
Main Authors:	Gerard J P van Westen, Alwin Hendriks, Jörg K Wegner, Adriaan P Ijzerman, Herman W T van Vlijmen, Andreas Bender
Format:	Article
Language:	English
Published:	Public Library of Science (PLoS) 2013-01-01
Series:	PLoS Computational Biology
Online Access:	http://europepmc.org/articles/PMC3578754?pdf=render

Similar Items

Which compound to select in lead optimization? Prospectively validated proteochemometric models guide preclinical development.
by: Gerard J P van Westen, et al.
Published: (2011-01-01)

Identification of novel small molecule inhibitors for solute carrier SGLT1 using proteochemometric modeling
by: Lindsey Burggraaff, et al.
Published: (2019-02-01)

Predicting the binding type of compounds on the 4 adenosine receptors using proteochemometric models
by: van den Hoven Olaf, et al.
Published: (2010-05-01)

Molecular bioactivity extrapolation to novel targets by support vector machines
by: Van Westen Gerard JP, et al.
Published: (2010-05-01)

Quantitative prediction of selectivity between the A1 and A2A adenosine receptors
by: Lindsey Burggraaff, et al.
Published: (2020-05-01)

Screening of selective histone deacetylase inhibitors by proteochemometric modeling
by: Wu Dingfeng, et al.
Published: (2012-08-01)

An exploration strategy improves the diversity of de novo ligands using deep reinforcement learning: a case for the adenosine A2A receptor
by: Xuhan Liu, et al.
Published: (2019-05-01)

Proteochemometric modeling of HIV protease susceptibility
by: Prusis Peteris, et al.
Published: (2008-04-01)

Proteochemometric modeling of the susceptibility of mutated variants of the HIV-1 virus to reverse transcriptase inhibitors.
by: Muhammad Junaid, et al.
Published: (2010-01-01)

Linking the Resource Description Framework to cheminformatics and proteochemometrics
by: Willighagen Egon L, et al.
Published: (2011-03-01)

Application of fourier transform and proteochemometrics principles to protein engineering
by: Frédéric Cadet, et al.
Published: (2018-10-01)

Origin of aromatase inhibitory activity via proteochemometric modeling
by: Saw Simeon, et al.
Published: (2016-05-01)

Proteochemometric modeling of the bioactivity spectra of HIV-1 protease inhibitors by introducing protein-ligand interaction fingerprint.
by: Qi Huang, et al.
Published: (2012-01-01)

Finding the molecular scaffold of nuclear receptor inhibitors through high-throughput screening based on proteochemometric modelling
by: Tianyi Qiu, et al.
Published: (2018-04-01)

Unbiased descriptor and parameter selection confirms the potential of proteochemometric modelling
by: Wikberg Jarl ES, et al.
Published: (2005-03-01)

Beyond the hype: deep neural networks outperform established methods using a ChEMBL bioactivity benchmark set
by: Eelke B. Lenselink, et al.
Published: (2017-08-01)

Development of Proteochemometrics—A New Approach for Analysis of Protein-Ligand Interactions
by: Lapins, Maris
Published: (2006)

A unified proteochemometric model for prediction of inhibition of cytochrome p450 isoforms.
by: Maris Lapins, et al.
Published: (2013-01-01)

Applications of proteochemometrics (PCM) : from species extrapolation to cell-line sensitivity modelling
by: Cortes Ciriano, Isidro
Published: (2015)

An Analysis of Proteochemometric and Conformal Prediction Machine Learning Protein-Ligand Binding Affinity Models
by: Conor Parks, et al.
Published: (2020-06-01)

Proteochemometric modeling of the antigen-antibody interaction: new fingerprints for antigen, antibody and epitope-paratope interaction.
by: Tianyi Qiu, et al.
Published: (2015-01-01)

Modeling the Interaction Space of Biological Macromolecules: A Proteochemometric Approach : Applications for Drug Discovery and Development
by: Kontijevskis, Aleksejs
Published: (2008)

Revealing the Mutation Patterns of Drug-Resistant Reverse Transcriptase Variants of Human Immunodeficiency Virus through Proteochemometric Modeling
by: Jingxuan Qiu, et al.
Published: (2021-09-01)

A novel chemogenomics analysis of G protein-coupled receptors (GPCRs) and their ligands: a potential strategy for receptor de-orphanization
by: Emmerich Michael TM, et al.
Published: (2010-06-01)

Quantitative prediction of integrase inhibitor resistance from genotype through consensus linear regression modeling
by: Van der Borght Koen, et al.
Published: (2013-01-01)

Cross-validated stepwise regression for identification of novel non-nucleoside reverse transcriptase inhibitor resistance associated mutations
by: Van Houtte Margriet, et al.
Published: (2011-10-01)

Identification of V6.51L as a selectivity hotspot in stereoselective A2B adenosine receptor antagonist recognition
by: Xuesong Wang, et al.
Published: (2021-07-01)

The employment relationship of employees employed in terms of section 56 and 57 in the local government sector
by: Kruger, Willem Adriaan
Published: (2013)

Chemical, target, and bioactive properties of allosteric modulation.
by: Gerard J P van Westen, et al.
Published: (2014-04-01)

The significance of employee biographics in explaining employability attributes
by: Jo-Anne Botha, et al.
Published: (2017-12-01)

An investigation into the significance and employment of religious beliefs in schizophrenia
by: Goold, Peter John
Published: (1991)

Synthesis and biological evaluation of 6-substituted coumaranone derivatives and related compounds as monoamine oxidase inhibitors / Adriaan Sarel van Dyk
by: Van Dyk, Adriaan Sarel
Published: (2016)

Synthesis and biological evaluation of 6-substituted coumaranone derivatives and related compounds as monoamine oxidase inhibitors / Adriaan Sarel van Dyk
by: Van Dyk, Adriaan Sarel
Published: (2016)

Digital technologies to generate health awareness
by: Herman Adriaan van Wietmarschen
Published: (2015-10-01)

Measurement and extraction of the Giles parameters in Ytterbium-doped fibre
by: Hendriks, Adriaan Jacobus
Published: (2009)

Label-free high-throughput screening assay for the identification of norepinephrine transporter (NET/SLC6A2) inhibitors
by: Hubert J. Sijben, et al.
Published: (2021-06-01)

Choice in education: A controversy of paradigm significance
by: Wegner II, Donald Gordon
Published: (1992)

The Natural Polypeptides as Significant Elastase Inhibitors
by: Shabir Ahmad, et al.
Published: (2020-06-01)

The significance of metalloproteinases and their inhibitors in gastric cancer
by: Marta Łukaszewicz-Zając, et al.
Published: (2009-06-01)

Frequent substructure mining of GPCR ligands
by: IJzerman AP, et al.
Published: (2009-06-01)

Cannot write session to /tmp/vufind_sessions/sess_9fro1umr7kiedrdu4vo98iceb1