Experimental and computational active site mapping as a starting point to fragment-based lead discovery (Q27676521)

1

0 references

Helene Köster

2

0 references

Gerd Neudert

3

0 references

Tobias Craan

4

0 references

Andreas Heine

Impact of high-throughput screening in biomedical research

5

0 references

publication date

6 February 2012

0 references

published in

ChemMedChem

0 references

volume

7

0 references

issue

2

0 references

page(s)

248-61

0 references

cites work

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

Key aspects of the Novartis compound collection enhancement project for the compilation of a comprehensive chemogenomics drug discovery screening collection

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

Chris Lipinski discusses life and chemistry after the Rule of Five.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

Is there a difference between leads and drugs? A historical perspective

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

Fragment-based lead discovery

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

Ligand efficiency: a useful metric for lead selection

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

Ligand efficiency indices as guideposts for drug discovery.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

Fragment-Based Drug Discovery

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

Structure-based screening of low-affinity compounds

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

Discovering high-affinity ligands for proteins: SAR by NMR

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

A decade of fragment-based drug design: strategic advances and lessons learned

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

Transforming fragments into candidates: small becomes big in medicinal chemistry

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

ABT-263: a potent and orally bioavailable Bcl-2 family inhibitor

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

The additivity of substrate fragments in enzyme-ligand binding

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

Locating and characterizing binding sites on proteins

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

What makes a binding site a binding site?

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

Multiple solvent crystal structures: probing binding sites, plasticity and hydration

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

Efficient electrostatic solvation model for protein-fragment docking

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

SuperStar: a knowledge-based approach for identifying interaction sites in proteins.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

Knowledge-based scoring function to predict protein-ligand interactions.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

DrugScore(CSD)-knowledge-based scoring function derived from small molecule crystal data with superior recognition rate of near-native ligand poses and better affinity prediction

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

fconv: Format conversion, manipulation and feature computation of molecular data

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

Theory and applications of NMR-based screening in pharmaceutical research

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

Experimental and computational mapping of the binding surface of a crystalline protein

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

Inhibition of bovine β-trypsin, human α-thrombin and porcine pancreatic β-kallikrein-B by 4′,6-diamidino-2-phenylindole, 6-amidinoindole and benzamidine: a comparative thermodynamic and X-ray structural study

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

Think twice: understanding the high potency of bis(phenyl)methane inhibitors of thrombin

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

Structural comparison suggests that thermolysin and related neutral proteases undergo hinge-bending motion during catalysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

Displacement of disordered water molecules from hydrophobic pocket creates enthalpic signature: binding of phosphonamidate to the S₁'-pocket of thermolysin

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

2.2 A refined crystal structure of the catalytic subunit of cAMP-dependent protein kinase complexed with MnATP and a peptide inhibitor

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

Structure of 4-diphosphocytidyl-2-C- methylerythritol synthetase involved in mevalonate- independent isoprenoid biosynthesis

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

Biosensor-based screening and characterization of HIV-1 inhibitor interactions with Sap 1, Sap 2, and Sap 3 from Candida albicans.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

Structure of thermolysin refined at 1.6 A resolution

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

Crystal structures of catalytic subunit of cAMP-dependent protein kinase in complex with isoquinolinesulfonyl protein kinase inhibitors H7, H8, and H89. Structural implications for selectivity

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

Discovery of a novel warhead against beta-secretase through fragment-based lead generation

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

Structure of a secreted aspartic protease from C. albicans complexed with a potent inhibitor: implications for the design of antifungal agents

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

Processing of X-ray diffraction data collected in oscillation mode

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

Likelihood-enhanced fast rotation functions

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

On the routine use of soft X-rays in macromolecular crystallography. Part III. The optimal data-collection wavelength

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

Crystallography-independent determination of ligand binding modes

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

Structural analysis of a set of proteins resulting from a bacterial genomics project.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

Atomic resolution analysis of the catalytic site of an aspartic proteinase and an unexpected mode of binding by short peptides

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

The crystal structure of a major secreted aspartic proteinase from Candida albicans in complexes with two inhibitors

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

Crystallography & NMR System: A New Software Suite for Macromolecular Structure Determination

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

21 January 2018

A short history of SHELX

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

PHENIX: a comprehensive Python-based system for macromolecular structure solution

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

Coot: model-building tools for molecular graphics

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

Unraveling hot spots in binding interfaces: progress and challenges

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

Mutants of protein kinase A that mimic the ATP-binding site of Aurora kinase

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

Probing the roles of active site residues in D-xylose isomerase.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

Drugs, leads, and drug-likeness: an analysis of some recently launched drugs

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

7 January 2021

DSX: a knowledge-based scoring function for the assessment of protein-ligand complexes

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

7 January 2021

Locating interaction sites on proteins: the crystal structure of thermolysin soaked in 2% to 100% isopropanol

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

7 January 2021

Modes of binding substrates and their analogues to the enzyme D-xylose isomerase

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100490

7 January 2021