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Computational Drug Discovery and Design

Overview of attention for book
Cover of 'Computational Drug Discovery and Design'

Table of Contents

  1. Altmetric Badge
    Book Overview
  2. Altmetric Badge
    Chapter 1 Computer-Aided Drug Design: An Overview
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    Chapter 2 Prediction of Human Drug Targets and Their Interactions Using Machine Learning Methods: Current and Future Perspectives
  4. Altmetric Badge
    Chapter 3 Practices in Molecular Docking and Structure-Based Virtual Screening
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    Chapter 4 Phylogenetic and Other Conservation-Based Approaches to Predict Protein Functional Sites
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    Chapter 5 De Novo Design of Ligands Using Computational Methods
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    Chapter 6 Molecular Dynamics Simulation and Prediction of Druggable Binding Sites
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    Chapter 7 Virtual Ligand Screening Using PL-PatchSurfer2, a Molecular Surface-Based Protein–Ligand Docking Method
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    Chapter 8 Fragment-Based Ligand Designing
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    Chapter 9 Molecular Dynamics as a Tool for Virtual Ligand Screening
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    Chapter 10 Building Molecular Interaction Networks from Microarray Data for Drug Target Screening
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    Chapter 11 Absolute Alchemical Free Energy Calculations for Ligand Binding: A Beginner’s Guide
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    Chapter 12 Evaluation of Protein–Ligand Docking by Cyscore
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    Chapter 13 Molecular Dynamics Simulations of Protein–Drug Complexes: A Computational Protocol for Investigating the Interactions of Small-Molecule Therapeutics with Biological Targets and Biosensors
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    Chapter 14 Prediction and Optimization of Pharmacokinetic and Toxicity Properties of the Ligand
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    Chapter 15 Protein–Protein Docking in Drug Design and Discovery
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    Chapter 16 Automated Inference of Chemical Discriminants of Biological Activity
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    Chapter 17 Computational Exploration of Conformational Transitions in Protein Drug Targets
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    Chapter 18 Applications of the NRGsuite and the Molecular Docking Software FlexAID in Computational Drug Discovery and Design
  20. Altmetric Badge
    Chapter 19 Calculation of Thermodynamic Properties of Bound Water Molecules
  21. Altmetric Badge
    Chapter 20 Enhanced Molecular Dynamics Methods Applied to Drug Design Projects
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    Chapter 21 AGGRESCAN3D: Toward the Prediction of the Aggregation Propensities of Protein Structures
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    Chapter 22 Computational Analysis of Solvent Inclusion in Docking Studies of Protein–Glycosaminoglycan Systems
  24. Altmetric Badge
    Chapter 23 Understanding G Protein-Coupled Receptor Allostery via Molecular Dynamics Simulations: Implications for Drug Discovery
  25. Altmetric Badge
    Chapter 24 Identification of Potential MicroRNA Biomarkers by Meta-analysis
Attention for Chapter 21: AGGRESCAN3D: Toward the Prediction of the Aggregation Propensities of Protein Structures
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  • Good Attention Score compared to outputs of the same age and source (73rd percentile)

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Chapter title
AGGRESCAN3D: Toward the Prediction of the Aggregation Propensities of Protein Structures
Chapter number 21
Book title
Computational Drug Discovery and Design
Published in
Methods in molecular biology, January 2018
DOI 10.1007/978-1-4939-7756-7_21
Pubmed ID
Book ISBNs
978-1-4939-7755-0, 978-1-4939-7756-7
Authors

Jordi Pujols, Samuel Peña-Díaz, Salvador Ventura

Abstract

Protein aggregation is responsible for the onset and spread of many human diseases, ranging from neurodegenerative disorders to cancer and diabetes. Moreover, it is one of the major bottlenecks for the production of protein-based therapeutics such as antibodies or enzymes. AGGRESCAN3D (A3D) is a web server aimed to identify and evaluate structural aggregation prone regions, overcoming the limitations of sequence-based algorithms in the prediction of the aggregation propensity of globular proteins. A3D allows the redesign of protein solubility by predicting in silico the impact of mutations and protein conformational fluctuations on the aggregation of native polypeptides.

X Demographics

X Demographics

The data shown below were collected from the profiles of 3 X users who shared this research output. Click here to find out more about how the information was compiled.
Mendeley readers

Mendeley readers

The data shown below were compiled from readership statistics for 21 Mendeley readers of this research output. Click here to see the associated Mendeley record.

Geographical breakdown

Country Count As %
Unknown 21 100%

Demographic breakdown

Readers by professional status Count As %
Other 4 19%
Student > Ph. D. Student 4 19%
Student > Bachelor 2 10%
Researcher 2 10%
Student > Master 2 10%
Other 1 5%
Unknown 6 29%
Readers by discipline Count As %
Biochemistry, Genetics and Molecular Biology 7 33%
Agricultural and Biological Sciences 2 10%
Mathematics 1 5%
Pharmacology, Toxicology and Pharmaceutical Science 1 5%
Computer Science 1 5%
Other 1 5%
Unknown 8 38%
Attention Score in Context

Attention Score in Context

This research output has an Altmetric Attention Score of 2. This is our high-level measure of the quality and quantity of online attention that it has received. This Attention Score, as well as the ranking and number of research outputs shown below, was calculated when the research output was last mentioned on 03 April 2018.
All research outputs
#13,895,132
of 23,031,582 outputs
Outputs from Methods in molecular biology
#3,896
of 13,177 outputs
Outputs of similar age
#227,676
of 442,391 outputs
Outputs of similar age from Methods in molecular biology
#385
of 1,499 outputs
Altmetric has tracked 23,031,582 research outputs across all sources so far. This one is in the 38th percentile – i.e., 38% of other outputs scored the same or lower than it.
So far Altmetric has tracked 13,177 research outputs from this source. They receive a mean Attention Score of 3.4. This one has gotten more attention than average, scoring higher than 69% of its peers.
Older research outputs will score higher simply because they've had more time to accumulate mentions. To account for age we can compare this Altmetric Attention Score to the 442,391 tracked outputs that were published within six weeks on either side of this one in any source. This one is in the 47th percentile – i.e., 47% of its contemporaries scored the same or lower than it.
We're also able to compare this research output to 1,499 others from the same source and published within six weeks on either side of this one. This one has gotten more attention than average, scoring higher than 73% of its contemporaries.