WISDOM: A Grid-Enabled Drug Discovery Initiative against Malaria - Grid Computing: Infrastructure, Service, and Applications - page 347

1 WISDOM: A Grid-Enabled Drug
Discovery Initiative against Malaria
Vincent Breton, Doman Kim, and Giulio Rastelli
CONTENTS
14.1 Introduction ................................................................................ 360
14.2 Grid-Enabled Drug Discovery .................................................. 360
14.2.1 In Silico Drug Discovery: Requirements
and Grid Added Value ................................................... 360
14.2.1.1 Requirements .................................................... 362
14.2.1.2 Grid Added Value ............................................ 363
14.2.2 Grid-Enabled Virtual Screening ................................... 365
14.2.2.1 The Virtual Screening Pipeline ...................... 365
14.3 Virtual Screening on the Grid: The WISDOM Initiative ...... 367
14.3.1 Historical Perspective .................................................... 367
14.3.2 First Data Challenge on Malaria .................................. 368
14.3.2.1 Preparation ........................................................ 368
14.3.2.2 Deployment ...................................................... 371
14.3.2.3 Results ............................................................... 372
14.3.3 Molecular Dynamics on the Grid ................................ 372
14.3.3.1 Introduction ...................................................... 372
14.3.3.2 Deployment ....................................................... 373
14.3.3.3 Molecular Dynamics Rei nement
and Rescoring Procedure ................................ 374
14.3.3.4 Results ................................................................ 376
14.3.4 In Vitro Tests .................................................................... 376
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