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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
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    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
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    Chapter 19 Calculation of Thermodynamic Properties of Bound Water Molecules
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    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
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    Chapter 23 Understanding G Protein-Coupled Receptor Allostery via Molecular Dynamics Simulations: Implications for Drug Discovery
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    Chapter 24 Identification of Potential MicroRNA Biomarkers by Meta-analysis
Attention for Chapter 3: Practices in Molecular Docking and Structure-Based Virtual Screening
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Chapter title
Practices in Molecular Docking and Structure-Based Virtual Screening
Chapter number 3
Book title
Computational Drug Discovery and Design
Published in
Methods in molecular biology, January 2018
DOI 10.1007/978-1-4939-7756-7_3
Pubmed ID
29594766
Book ISBNs
978-1-4939-7755-0, 978-1-4939-7756-7
Authors

Ricardo N. dos Santos, Leonardo G. Ferreira, Adriano D. Andricopulo

Abstract

Drug discovery has evolved significantly over the past two decades. Progress in key areas such as molecular and structural biology has contributed to the elucidation of the three-dimensional structure and function of a wide range of biological molecules of therapeutic interest. In this context, the integration of experimental techniques, such as X-ray crystallography, and computational methods, such as molecular docking, has promoted the emergence of several areas in drug discovery, such as structure-based drug design (SBDD). SBDD strategies have been broadly used to identify, predict and optimize the activity of small molecules toward a molecular target and have contributed to major scientific breakthroughs in pharmaceutical R&D. This chapter outlines molecular docking and structure-based virtual screening (SBVS) protocols used to predict the interaction of small molecules with the phosphatidylinositol-bisphosphate-kinase PI3Kδ, which is a molecular target for hematological diseases. A detailed description of the molecular docking and SBVS procedures and an evaluation of the results are provided.

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X Demographics

The data shown below were collected from the profile of 1 X user 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 112 Mendeley readers of this research output. Click here to see the associated Mendeley record.

Geographical breakdown

Country Count As %
Unknown 112 100%

Demographic breakdown

Readers by professional status Count As %
Student > Bachelor 19 17%
Student > Ph. D. Student 15 13%
Student > Master 11 10%
Researcher 9 8%
Other 5 4%
Other 16 14%
Unknown 37 33%
Readers by discipline Count As %
Pharmacology, Toxicology and Pharmaceutical Science 16 14%
Biochemistry, Genetics and Molecular Biology 12 11%
Chemistry 10 9%
Agricultural and Biological Sciences 9 8%
Computer Science 5 4%
Other 14 13%
Unknown 46 41%
Attention Score in Context

Attention Score in Context

This research output has an Altmetric Attention Score of 1. 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 27 April 2021.
All research outputs
#18,594,219
of 23,031,582 outputs
Outputs from Methods in molecular biology
#7,974
of 13,177 outputs
Outputs of similar age
#330,599
of 442,391 outputs
Outputs of similar age from Methods in molecular biology
#950
of 1,499 outputs
Altmetric has tracked 23,031,582 research outputs across all sources so far. This one is in the 11th percentile – i.e., 11% 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 is in the 24th percentile – i.e., 24% of its peers scored the same or lower than it.
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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 is in the 20th percentile – i.e., 20% of its contemporaries scored the same or lower than it.

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