(Q34560447)

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Message passing interface and multithreading hybrid for parallel molecular docking of large databases on petascale high performance computing machines.

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22 February 2020

Message passing interface and multithreading hybrid for parallel molecular docking of large databases on petascale high performance computing machines (English)

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https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23345155%20AND%20SRC:MED&resulttype=core&format=json

22 February 2020

hardware multithreading

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based on heuristic

inferred from title

1

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22 February 2020

author name string

Sergio E Wong

2

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22 February 2020

Felice C Lightstone

3

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22 February 2020

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23 January 2013

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22 February 2020

Journal of Computational Chemistry

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22 February 2020

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22 February 2020

11

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22 February 2020

915-927

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22 February 2020

The many roles of computation in drug discovery

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23214

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Docking and scoring in virtual screening for drug discovery: methods and applications

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23214

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Structure-based virtual screening for drug discovery: a problem-centric review

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23214

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The druggable genome

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23214

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The Protein Data Bank

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23214

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

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23214

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A critical assessment of docking programs and scoring functions

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https://api.crossref.org/works/10.1002%2FJCC.23214

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Comparative evaluation of 11 scoring functions for molecular docking

1 reference

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The role of quantum mechanics in structure-based drug design

1 reference

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DOCK 4.0: Search strategies for automated molecular docking of flexible molecule databases

1 reference

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Automated docking with grid-based energy evaluation

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Automated docking of flexible ligands: applications of AutoDock

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A fast flexible docking method using an incremental construction algorithm.

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https://api.crossref.org/works/10.1002%2FJCC.23214

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Glide: a new approach for rapid, accurate docking and scoring. 1. Method and assessment of docking accuracy

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https://api.crossref.org/works/10.1002%2FJCC.23214

21 January 2018

Glide: a new approach for rapid, accurate docking and scoring. 2. Enrichment factors in database screening

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23214

21 January 2018

Development and validation of a genetic algorithm for flexible docking

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23214

21 January 2018

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23214

21 January 2018

Cloud computing approaches to accelerate drug discovery value chain

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https://api.crossref.org/works/10.1002%2FJCC.23214

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Opal web services for biomedical applications

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23214

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Accelerating molecular docking calculations using graphics processing units.

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23214

21 January 2018

GPU acceleration of Dock6's Amber scoring computation.

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23214

21 January 2018

DOCK 6: combining techniques to model RNA-small molecule complexes

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23214

21 January 2018

Development and testing of a general amber force field

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23214

21 January 2018

Task-parallel message passing interface implementation of Autodock4 for docking of very large databases of compounds using high-performance super-computers.

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23214

21 January 2018

Ligand docking and binding site analysis with PyMOL and Autodock/Vina

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23214

21 January 2018

Aminoglycoside binding to Oxytricha nova telomeric DNA.

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21 January 2018

Discovery of sulfated sterols from marine invertebrates as a new class of marine natural antagonists of farnesoid-X-receptor

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21 January 2018

Chrysophaentins A-H, antibacterial bisdiarylbutene macrocycles that inhibit the bacterial cell division protein FtsZ.

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https://api.crossref.org/works/10.1002%2FJCC.23214

21 January 2018

ICM?A new method for protein modeling and design: Applications to docking and structure prediction from the distorted native conformation

1 reference

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21 January 2018

Benchmarking sets for molecular docking

1 reference

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21 January 2018

Optimization of CAMD techniques 3. Virtual screening enrichment studies: a help or hindrance in tool selection?

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23214

21 January 2018

Comparison of several molecular docking programs: pose prediction and virtual screening accuracy.

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23214

21 January 2018

Comparison of ligand- and structure-based virtual screening on the DUD data set.

1 reference

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21 January 2018

Ranking targets in structure-based virtual screening of three-dimensional protein libraries: methods and problems

1 reference

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21 January 2018

Morphological similarity: a 3D molecular similarity method correlated with protein-ligand recognition

1 reference

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21 January 2018

Automated generation of MCSS-derived pharmacophoric DOCK site points for searching multiconformation databases

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23214

21 January 2018

Surflex: fully automatic flexible molecular docking using a molecular similarity-based search engine

1 reference

https://api.crossref.org/works/10.1002%2FJCC.23214

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Surflex-Dock 2.1: robust performance from ligand energetic modeling, ring flexibility, and knowledge-based search

1 reference

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21 January 2018

Principles of docking: An overview of search algorithms and a guide to scoring functions

1 reference

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21 January 2018

Identifiers

10.1002/JCC.23214

1 reference

Europe PubMed Central

PubMed publication ID

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23345155%20AND%20SRC:MED&resulttype=core&format=json

22 February 2020

DBLP publication ID

journals/jcc/ZhangWL13

1 reference

DBLP Dataset 2021-01-02

28 January 2021

PubMed publication ID

1 reference

Europe PubMed Central

PubMed publication ID

https://www.ebi.ac.uk/europepmc/webservices/rest/search?query=EXT_ID:23345155%20AND%20SRC:MED&resulttype=core&format=json

22 February 2020

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