(Q37212415)

19 August 2017

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title

Limitations and lessons in the use of X-ray structural information in drug design (English)

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19 August 2017

3

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19 August 2017

Andrew M Davis

1

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PubMed ID

18617015

19 August 2017

Stephen A St-Gallay

series ordinal

2

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19 August 2017

27 August 2008

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19 August 2017

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19 August 2017

13

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19 August 2017

831-841

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19 August 2017

19-20

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19 August 2017

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12 December 2020

pH-tuneable binding of 2′-phospho-ADP-ribose to ketopantoate reductase: a structural and calorimetric study

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12 December 2020

High-resolution structure of phenol hydroxylase and correction of sequence errors

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12 December 2020

Thermodynamic inhibition profile of a cyclopentyl and a cyclohexyl derivative towards thrombin: the same but for different reasons

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12 December 2020

High throughput screening identifies novel inhibitors of Escherichia coli dihydrofolate reductase that are competitive with dihydrofolate

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12 December 2020

Pound-wise but penny-foolish: How well do micromolecules fare in macromolecular refinement?

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12 December 2020

Thermodynamics of protein association reactions: forces contributing to stability

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12 December 2020

Crystal structures of human adenosine kinase inhibitor complexes reveal two distinct binding modes

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12 December 2020

Data mining the protein data bank: automatic detection and assignment of carbohydrate structures

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12 December 2020

The influence of drug-like concepts on decision-making in medicinal chemistry.

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12 December 2020

Crystallographic refinement of ligand complexes

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12 December 2020

A new test set for validating predictions of protein-ligand interaction.

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12 December 2020

A method for induced-fit docking, scoring, and ranking of flexible ligands. Application to peptidic and pseudopeptidic beta-secretase (BACE 1) inhibitors.

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12 December 2020

Announcing the worldwide Protein Data Bank

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12 December 2020

Use of an induced fit receptor structure in virtual screening

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12 December 2020

What happens when the signs of anomalous differences or the handedness of substructure are inverted?

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12 December 2020

Fully flexible low-mode docking: application to induced fit in HIV integrase.

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12 December 2020

Molecular recognition of receptor sites using a genetic algorithm with a description of desolvation

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12 December 2020

Recombinant human PPAR-beta/delta ligand-binding domain is locked in an activated conformation by endogenous fatty acids.

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12 December 2020

Structural and function analyses of the global regulatory protein SarA from Staphylococcus aureus

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12 December 2020

Cocrystal structure of synaptobrevin-II bound to botulinum neurotoxin type B at 2.0 A resolution

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12 December 2020

Evidence for a novel binding site conformer of aldose reductase in ligand-bound state

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12 December 2020

Development and validation of a genetic algorithm for flexible docking

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12 December 2020

Questions about the structure of the botulinum neurotoxin B light chain in complex with a target peptide

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12 December 2020

Crystal structures of human cytochrome P450 3A4 bound to metyrapone and progesterone

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12 December 2020

Structure of a bacterial multidrug ABC transporter

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12 December 2020

What has computer-aided molecular design ever done for drug discovery?

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12 December 2020

Crystal structure of the SarR protein from Staphylococcus aureus

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12 December 2020

Studies of the mechanism of phenol hydroxylase: mutants Tyr289Phe, Asp54Asn, and Arg281Met

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12 December 2020

PRODRG: a tool for high-throughput crystallography of protein-ligand complexes

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12 December 2020

Scientific publishing. A scientist's nightmare: software problem leads to five retractions.

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12 December 2020

Crystal structure of human cytochrome P450 2C9 with bound warfarin

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12 December 2020

Building meaningful models of glycoproteins

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12 December 2020

Crystal structure of human cytochrome P450 2D6

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12 December 2020

Molecular recognition of fatty acids by peroxisome proliferator-activated receptors

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12 December 2020

How different are structurally flexible and rigid binding sites? Sequence and structural features discriminating proteins that do and do not undergo conformational change upon ligand binding.

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12 December 2020

Experimental Data for Structure Papers

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12 December 2020

Reevaluation of the PPAR-β/δ Ligand Binding Domain Model Reveals Why It Exhibits the Activated Form

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12 December 2020

Water, water everywhere--except where it matters?

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12 December 2020

Structure-Based Design and Synthesis of N ω -Nitro- l -Arginine-Containing Peptidomimetics as Selective Inhibitors of Neuronal Nitric Oxide Synthase. Displacement of the Heme Structural Water

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12 December 2020

Hydrogen Bonding, Hydrophobic Interactions, and Failure of the Rigid Receptor Hypothesis

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12 December 2020

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

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12 December 2020

Combining docking and molecular dynamic simulations in drug design

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12 December 2020

The structure of human cytochrome P450 2C9 complexed with flurbiprofen at 2.0-A resolution

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12 December 2020

Application and limitations of X-ray crystallographic data in structure-based ligand and drug design

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12 December 2020

Novel binding site identified in a hybrid between cholera toxin and heat-labile enterotoxin: 1.9 A crystal structure reveals the details

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12 December 2020

The crystal structures of severe acute respiratory syndrome virus main protease and its complex with an inhibitor

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12 December 2020

The crystal structure of phenol hydroxylase in complex with FAD and phenol provides evidence for a concerted conformational change in the enzyme and its cofactor during catalysis

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12 December 2020

Enthalpy versus entropy-driven binding of bisphosphonates to farnesyl diphosphate synthase.

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12 December 2020

Expect the unexpected or caveat for drug designers: multiple structure determinations using aldose reductase crystals treated under varying soaking and co-crystallisation conditions

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12 December 2020

Structural basis for ligand promiscuity in cytochrome P450 3A4.

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12 December 2020

A computational procedure for determining energetically favorable binding sites on biologically important macromolecules

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12 December 2020

Electron-density map interpretation

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12 December 2020

Reproducing the conformations of protein-bound ligands: a critical evaluation of several popular conformational searching tools

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12 December 2020

Structure-based virtual screening of FGFR inhibitors: cross-decoys and induced-fit effect.

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12 December 2020

Exploring experimental sources of multiple protein conformations in structure-based drug design.

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12 December 2020

A 2.13 Å Structure ofE. coliDihydrofolate Reductase Bound to a Novel Competitive Inhibitor Reveals a New Binding Surface Involving the M20 Loop Region

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12 December 2020

The structure of human microsomal cytochrome P450 3A4 determined by X-ray crystallography to 2.05-A resolution

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12 December 2020

Fragment-based lead discovery: leads by design

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12 December 2020

Crystal structures of SarA, a pleiotropic regulator of virulence genes in S. aureus

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12 December 2020

pdb-care (PDB carbohydrate residue check): a program to support annotation of complex carbohydrate structures in PDB files

1 reference

12 December 2020

Validation of protein crystal structures

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12 December 2020

Substrate recognition strategy for botulinum neurotoxin serotype A.

1 reference

12 December 2020

Five retracted structure reports: inverted or incorrect?

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12 December 2020

Effective handling of induced-fit motion in flexible docking.

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12 December 2020

2-aminopyridines as highly selective inducible nitric oxide synthase inhibitors. Differential binding modes dependent on nitrogen substitution.

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12 December 2020

Structure-based design of aliskiren, a novel orally effective renin inhibitor

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12 December 2020

Exploring the active site of phenylethanolamine N-methyltransferase with 1,2,3,4-tetrahydrobenz[h]isoquinoline inhibitors

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12 December 2020

A comparison of physiochemical property profiles of development and marketed oral drugs

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12 December 2020

PRODRG, a program for generating molecular topologies and unique molecular descriptors from coordinates of small molecules.

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12 December 2020

Implications of protein flexibility for drug discovery

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12 December 2020

Pose prediction accuracy in docking studies and enrichment of actives in the active site of GSK-3beta.

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12 December 2020

10.1016/J.DRUDIS.2008.06.006

Identifiers

DOI

1 reference

19 August 2017

1 reference

PubMed ID

18617015