Pattern recognition and massively distributed computing

A feature of Peter Kollman's research was his exploitation of the latest computational techniques to devise novel applications of the free energy perturbation method. He would certainly have seized upon the opportunities offered by massively distributed computing. Here we describe the use of ov...

Full description

Saved in:
Bibliographic Details
Published in:Journal of computational chemistry 2002-12, Vol.23 (16), p.1544-1550
Main Authors: Davies, E. Keith, Glick, Meir, Harrison, Karl N., Richards, W. Graham
Format: Article
Language:English
Subjects:
Algorithms
anthrax
anti-cancer
Artificial Intelligence
Benzamidines - chemistry
Chemical Phenomena
Chemistry, Physical
Computational Biology
Computer Communication Networks
distributed computing
inhibitors
Models, Molecular
Pattern Recognition, Automated
protein binding sites
Protein Conformation
screensavers
Serine Proteinase Inhibitors - chemistry
Citations: Items that this one cites
Items that cite this one
Online Access:Get full text
Tags: Add Tag
No Tags, Be the first to tag this record!
Description
Summary:A feature of Peter Kollman's research was his exploitation of the latest computational techniques to devise novel applications of the free energy perturbation method. He would certainly have seized upon the opportunities offered by massively distributed computing. Here we describe the use of over a million personal computers to perform virtual screening of 3.5 billion druglike molecules against protein targets by pharmacophore pattern matching, together with other applications of pattern recognition such as docking ligands without any a priori knowledge about the binding site location. © 2002 Wiley Periodicals, Inc. J Comput Chem 23: 1544–1550, 2002
ISSN:0192-8651
1096-987X
DOI:10.1002/jcc.10107