(Q44268445)

1 December 2017

From activity cliffs to target-specific scoring models and pharmacophore hypotheses (English)

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1 December 2017

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3

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1 December 2017

2

Markus Wagener

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author name string

Birte Seebeck

series ordinal

1

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PubMed ID

21751401

1 December 2017

Markus Wagener

series ordinal

2

1 reference

1 December 2017

12 July 2011

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1 December 2017

1 reference

1 December 2017

6

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1 December 2017

1630-9, 1533

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1 December 2017

9

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On Outliers and Activity Cliffs - Why QSAR Often Disappoints

1 December 2017

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100179

Do structurally similar molecules have similar biological activity?

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100179

Rationalizing three-dimensional activity landscapes and the influence of molecular representations on landscape topology and the formation of activity cliffs.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100179

The ups and downs of structure-activity landscapes

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100179

SAR index: quantifying the nature of structure-activity relationships.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100179

Structural interpretation of activity cliffs revealed by systematic analysis of structure-activity relationships in analog series

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100179

Structure−Activity Landscape Index: Identifying and Quantifying Activity Cliffs

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100179

Expanded interaction fingerprint method for analyzing ligand binding modes in docking and structure-based drug design.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100179

Structural interaction fingerprint (SIFt): a novel method for analyzing three-dimensional protein-ligand binding interactions

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100179

Position specific interaction dependent scoring technique for virtual screening based on weighted protein--ligand interaction fingerprint profiles.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100179

APIF: a new interaction fingerprint based on atom pairs and its application to virtual screening.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100179

Prediction of drug binding affinities by comparative binding energy analysis.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100179

Comparative binding energy analysis for binding affinity and target selectivity prediction

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100179

DoMCoSAR: a novel approach for establishing the docking mode that is consistent with the structure-activity relationship. Application to HIV-1 protease inhibitors and VEGF receptor tyrosine kinase inhibitors.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100179

Targeted scoring functions for virtual screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100179

A fast flexible docking method using an incremental construction algorithm.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100179

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

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100179

Large-scale application of high-throughput molecular mechanics with Poisson-Boltzmann surface area for routine physics-based scoring of protein-ligand complexes

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100179

Benchmarking sets for molecular docking

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100179

Potent, selective inhibitors of protein tyrosine phosphatase 1B

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100179

Synthesis and biological evaluation of 1-(2,4,5-trisubstituted phenyl)-3-(5-cyanopyrazin-2-yl)ureas as potent Chk1 kinase inhibitors.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100179

Crystal structure of the human angiotensin-converting enzyme-lisinopril complex

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100179

Factorising ligand affinity: a combined thermodynamic and crystallographic study of trypsin and thrombin inhibition

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100179

ZINC--a free database of commercially available compounds for virtual screening

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100179

Flexible docking under pharmacophore type constraints

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100179

SAR maps: a new SAR visualization technique for medicinal chemists

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2FCMDC.201100179

inferred from DOI database lookup

7 January 2021

based on heuristic

Identifiers

DOI

10.1002/CMDC.201100179

1 reference

1 December 2017

1 reference

PubMed ID

21751401