Overview of computational methods employed in early-stage drug discovery. (Q39991348)

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26 January 2020

title

Overview of computational methods employed in early-stage drug discovery (English)

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26 January 2020

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26 January 2020

author name string

Age Aleksander Skjevik

series ordinal

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26 January 2020

Knut Teigen

series ordinal

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26 January 2020

publication date

1 April 2009

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Future Medicinal Chemistry

26 January 2020

published in

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26 January 2020

volume

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issue

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page(s)

49-63

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Structural genomics and drug discovery

26 January 2020

cites work

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Origin and evolution of high throughput screening

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Synergies of virtual screening approaches

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Pharmacophore-based virtual screening

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Peptidomimetics, a synthetic tool of drug discovery

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Multi-dimensional QSAR in drug discovery

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

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The Nuclear Overhauser Effect in the lead identification process

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Computational toxicology in drug development

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In silico prediction of ADMET properties: how far have we come?

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Ligand docking and structure-based virtual screening in drug discovery

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21 January 2018

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21 January 2018

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21 January 2018

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Calculation of protein-ligand binding affinities.

21 January 2018

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A new implicit solvent model for protein-ligand docking.

21 January 2018

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Tetrahydrobiopterin binding to aromatic amino acid hydroxylases. Ligand recognition and specificity

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Predicting synthetic accessibility: application in drug discovery and development

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Chris Lipinski discusses life and chemistry after the Rule of Five

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Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings

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Enhancing drug discovery through in silico screening: strategies to increase true positives retrieval rates.

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Recent developments in fragment-based drug discovery

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Virtual screening in drug discovery -- a computational perspective

21 January 2018

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21 January 2018

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21 January 2018

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FlexE: efficient molecular docking considering protein structure variations.

21 January 2018

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AMMOS: Automated Molecular Mechanics Optimization tool for in silico Screening

21 January 2018

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Active site pressurization: a new tool for structure-guided drug design and other studies of protein flexibility.

21 January 2018

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21 January 2018

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21 January 2018

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Identification of pharmacological chaperones as potential therapeutic agents to treat phenylketonuria

21 January 2018

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Targeting structural flexibility in HIV-1 protease inhibitor binding

21 January 2018

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Calculating structures and free energies of complex molecules: combining molecular mechanics and continuum models

21 January 2018

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Revisiting free energy calculations: a theoretical connection to MM/PBSA and direct calculation of the association free energy

21 January 2018

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The linear interaction energy method for predicting ligand binding free energies

21 January 2018

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High-throughput calculation of protein-ligand binding affinities: modification and adaptation of the MM-PBSA protocol to enterprise grid computing.

21 January 2018

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Investigation of MM-PBSA rescoring of docking poses

21 January 2018

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An improved method to predict the entropy term with the MM/PBSA approach.

21 January 2018

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Towards predictive ligand design with free-energy based computational methods?

21 January 2018

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Development of a quantum mechanics-based free-energy perturbation method: use in the calculation of relative solvation free energies

21 January 2018

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The Amber biomolecular simulation programs

21 January 2018

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Continuum polarizable force field within the Poisson-Boltzmann framework

21 January 2018

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A multipole-based water potential with implicit polarization for biomolecular simulations

21 January 2018

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BindingDB: a web-accessible database of experimentally determined protein-ligand binding affinities

21 January 2018

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I want a new drug: G-protein-coupled receptors in drug development

21 January 2018

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The 2.6 angstrom crystal structure of a human A2A adenosine receptor bound to an antagonist

21 January 2018

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Importance of polyunsaturated acyl chains in chlorpromazine interaction with phosphatidylserines: a 13C and 31P solid-state NMR study

21 January 2018

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Olanzapine interaction with dipalmitoyl phosphatidylcholine (DPPC) and 1-palmitoyl-2-oleoyl phosphatidylserine (POPS) bilayer: a (13)C and (31)P solid-state NMR study

21 January 2018

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Effect of local anesthetic lidocaine on electrostatic properties of a lipid bilayer.

21 January 2018

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Computer simulation of antimicrobial peptides

21 January 2018

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Empirical force fields for biological macromolecules: overview and issues.

21 January 2018

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Lateral pressure in membranes

21 January 2018

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Pharmacogenetics in drug discovery and development: a translational perspective

21 January 2018

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Insights into signaling from the β2-adrenergic receptor structure

21 January 2018

1 reference

21 January 2018

Identifiers

DOI

10.4155/FMC.09.7

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26 January 2020

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