(Q41080777)

26 September 2017

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title

Current computational tools for de novo ligand design (English)

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26 September 2017

Böhm HJ

1

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26 September 2017

publication date

1 August 1996

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Current Opinion in Biotechnology

26 September 2017

published in

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26 September 2017

volume

7

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26 September 2017

issue

4

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26 September 2017

page(s)

433-436

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Application of the three-dimensional structures of protein target molecules in structure-based drug design

26 September 2017

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Design, synthesis and biological activity of novel rigid amidino-phenylalanine derivatives as inhibitors of thrombin

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Structure-based design of the first potent and selective inhibitor of human non-pancreatic secretory phospholipase A2

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7 January 2021

Structure-based design of novel HIV protease inhibitors: carboxamide-containing 4-hydroxycoumarins and 4-hydroxy-2-pyrones as potent nonpeptidic inhibitors

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Thienothiopyran-2-sulfonamides: novel topically active carbonic anhydrase inhibitors for the treatment of glaucoma

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Rational design of potent, bioavailable, nonpeptide cyclic ureas as HIV protease inhibitors

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Design and synthesis of potent and highly selective thrombin inhibitors

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Nonpeptidic inhibitors of human neutrophil elastase. 7. Design, synthesis, and in vitro activity of a series of pyridopyrimidine trifluoromethyl ketones

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New hydrogen-bond potentials for use in determining energetically favorable binding sites on molecules of known structure

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Functionality maps of binding sites: a multiple copy simultaneous search method

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3D database searching in drug design

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Structure-based strategies for drug design and discovery

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Using shape complementarity as an initial screen in designing ligands for a receptor binding site of known three-dimensional structure.

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Computer design of bioactive molecules: a method for receptor-based de novo ligand design

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De novo design of enzyme inhibitors by Monte Carlo ligand generation

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7 January 2021

Rational modification of human synovial fluid phospholipase A2 inhibitors

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7 January 2021

Structure-based discovery of inhibitors of thymidylate synthase

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Structure-based inhibitor design by using protein models for the development of antiparasitic agents

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7 January 2021

On the use of LUDI to search the Fine Chemicals Directory for ligands of proteins of known three-dimensional structure

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7 January 2021

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7 January 2021

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Molecular recognition of the inhibitor AG-1343 by HIV-1 protease: conformationally flexible docking by evolutionary programming

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7 January 2021

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7 January 2021

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7 January 2021

Definition and display of steric, hydrophobic, and hydrogen-bonding properties of ligand binding sites in proteins using Lee and Richards accessible surface: validation of a high-resolution graphical tool for drug design

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7 January 2021

The development of a simple empirical scoring function to estimate the binding constant for a protein-ligand complex of known three-dimensional structure

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7 January 2021

Calculation of the free energy of association for protein complexes

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7 January 2021

Affinity and specificity of serine endopeptidase-protein inhibitor interactions. Empirical free energy calculations based on X-ray crystallographic structures.

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7 January 2021

Effect of Conformational Flexibility and Solvation on Receptor-Ligand Binding Free Energies

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7 January 2021

A priori prediction of activity for HIV-1 protease inhibitors employing energy minimization in the active site.

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7 January 2021

Correlation of binding affinities with non-bonded interaction energies of thrombin-inhibitor complexes

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7 January 2021

A possible involvement of solvent-induced interactions in drug design

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7 January 2021

The role of water molecules in the structure-based design of (5-hydroxynorvaline)-2-cyclosporin: synthesis, biological activity, and crystallographic analysis with cyclophilin A

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7 January 2021

Specificity of ligand binding in a buried nonpolar cavity of T4 lysozyme: linkage of dynamics and structural plasticity

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7 January 2021

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Identifiers

DOI

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26 September 2017

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