(Q43512278)

24 November 2017

Docking molecules by families to increase the diversity of hits in database screens: computational strategy and experimental evaluation (English)

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24 November 2017

1

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24 November 2017

Lorber DM

2

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24 November 2017

Weston GS

3

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24 November 2017

Baase WA

4

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24 November 2017

Matthews BW

5

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24 November 2017

Shoichet BK

6

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24 November 2017

language of work or name

English

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publication date

1 February 2001

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24 November 2017

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24 November 2017

42

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24 November 2017

279-293

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24 November 2017

2

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Automated docking of substrates to proteins by simulated annealing

24 November 2017

1 reference

https://api.crossref.org/works/10.1002%2F1097-0134%2820010201%2942%3A2%3C279%3A%3AAID-PROT150%3E3.0.CO%3B2-U

Protein-protein recognition analyzed by docking simulation.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2F1097-0134%2820010201%2942%3A2%3C279%3A%3AAID-PROT150%3E3.0.CO%3B2-U

Molecular surface recognition: determination of geometric fit between proteins and their ligands by correlation techniques

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2F1097-0134%2820010201%2942%3A2%3C279%3A%3AAID-PROT150%3E3.0.CO%3B2-U

Detailed ab initio prediction of lysozyme-antibody complex with 1.6 A accuracy.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2F1097-0134%2820010201%2942%3A2%3C279%3A%3AAID-PROT150%3E3.0.CO%3B2-U

Approximation and visualization of large-scale motion of protein surfaces.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2F1097-0134%2820010201%2942%3A2%3C279%3A%3AAID-PROT150%3E3.0.CO%3B2-U

A fast flexible docking method using an incremental construction algorithm.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2F1097-0134%2820010201%2942%3A2%3C279%3A%3AAID-PROT150%3E3.0.CO%3B2-U

Predicting structural effects in HIV-1 protease mutant complexes with flexible ligand docking and protein side-chain optimization

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2F1097-0134%2820010201%2942%3A2%3C279%3A%3AAID-PROT150%3E3.0.CO%3B2-U

A potent new mode of beta-lactamase inhibition revealed by the 1.7 A X-ray crystallographic structure of the TEM-1-BLIP complex.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2F1097-0134%2820010201%2942%3A2%3C279%3A%3AAID-PROT150%3E3.0.CO%3B2-U

Predicting the structure of protein complexes: a step in the right direction

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2F1097-0134%2820010201%2942%3A2%3C279%3A%3AAID-PROT150%3E3.0.CO%3B2-U

Protein-protein recognition

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2F1097-0134%2820010201%2942%3A2%3C279%3A%3AAID-PROT150%3E3.0.CO%3B2-U

Antibiotic sensitization using biphenyl tetrazoles as potent inhibitors of Bacteroides fragilis metallo-beta-lactamase

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2F1097-0134%2820010201%2942%3A2%3C279%3A%3AAID-PROT150%3E3.0.CO%3B2-U

An example of a protein ligand found by database mining: description of the docking method and its verification by a 2.3 A X-ray structure of a thrombin-ligand complex.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2F1097-0134%2820010201%2942%3A2%3C279%3A%3AAID-PROT150%3E3.0.CO%3B2-U

Structure-based strategies for drug design and discovery

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2F1097-0134%2820010201%2942%3A2%3C279%3A%3AAID-PROT150%3E3.0.CO%3B2-U

Structure-based design of submicromolar, biologically active inhibitors of trypanosomatid glyceraldehyde-3-phosphate dehydrogenase

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2F1097-0134%2820010201%2942%3A2%3C279%3A%3AAID-PROT150%3E3.0.CO%3B2-U

Measuring diversity: experimental design of combinatorial libraries for drug discovery

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2F1097-0134%2820010201%2942%3A2%3C279%3A%3AAID-PROT150%3E3.0.CO%3B2-U

An evaluation of structural descriptors and clustering methods for use in diversity selection.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2F1097-0134%2820010201%2942%3A2%3C279%3A%3AAID-PROT150%3E3.0.CO%3B2-U

Enhancing the diversity of a corporate database using chemical database clustering and analysis

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2F1097-0134%2820010201%2942%3A2%3C279%3A%3AAID-PROT150%3E3.0.CO%3B2-U

Molecular diversity in chemical databases: comparison of medicinal chemistry knowledge bases and databases of commercially available compounds.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2F1097-0134%2820010201%2942%3A2%3C279%3A%3AAID-PROT150%3E3.0.CO%3B2-U

Flexible ligand docking using conformational ensembles

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2F1097-0134%2820010201%2942%3A2%3C279%3A%3AAID-PROT150%3E3.0.CO%3B2-U

Molecular docking using shape descriptors

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2F1097-0134%2820010201%2942%3A2%3C279%3A%3AAID-PROT150%3E3.0.CO%3B2-U

Automated docking with grid-based energy evaluation

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2F1097-0134%2820010201%2942%3A2%3C279%3A%3AAID-PROT150%3E3.0.CO%3B2-U

The complex of the anti-cancer therapeutic, BW1843U89, with thymidylate synthase at 2.0 A resolution: implications for a new mode of inhibition

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2F1097-0134%2820010201%2942%3A2%3C279%3A%3AAID-PROT150%3E3.0.CO%3B2-U

Ligand solvation in molecular docking.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2F1097-0134%2820010201%2942%3A2%3C279%3A%3AAID-PROT150%3E3.0.CO%3B2-U

A quick method for the determination of inhibition constants

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2F1097-0134%2820010201%2942%3A2%3C279%3A%3AAID-PROT150%3E3.0.CO%3B2-U

A cavity-containing mutant of T4 lysozyme is stabilized by buried benzene

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2F1097-0134%2820010201%2942%3A2%3C279%3A%3AAID-PROT150%3E3.0.CO%3B2-U

Unsupervised Data Base Clustering Based on Daylight's Fingerprint and Tanimoto Similarity: A Fast and Automated Way To Cluster Small and Large Data Sets

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2F1097-0134%2820010201%2942%3A2%3C279%3A%3AAID-PROT150%3E3.0.CO%3B2-U

Can we learn to distinguish between "drug-like" and "nondrug-like" molecules?

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2F1097-0134%2820010201%2942%3A2%3C279%3A%3AAID-PROT150%3E3.0.CO%3B2-U

Consensus scoring: A method for obtaining improved hit rates from docking databases of three-dimensional structures into proteins.

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2F1097-0134%2820010201%2942%3A2%3C279%3A%3AAID-PROT150%3E3.0.CO%3B2-U

Matching chemistry and shape in molecular docking

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2F1097-0134%2820010201%2942%3A2%3C279%3A%3AAID-PROT150%3E3.0.CO%3B2-U

Calculation of electrostatic potentials in an enzyme active site

21 January 2018

1 reference

https://api.crossref.org/works/10.1002%2F1097-0134%2820010201%2942%3A2%3C279%3A%3AAID-PROT150%3E3.0.CO%3B2-U

10.1002/1097-0134(20010201)42:2<279::AID-PROT150>3.0.CO;2-U

21 January 2018

Identifiers

DOI

1 reference

24 November 2017

1 reference