Volume 23, Issue 8

Search all Journal of Computer-Aided Molecular Design articles

August 2009

Special Issue: Fragment-Based Drug Design / Guest Edited by D. Joseph-McCarthy

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14 articles in this issue

Challenges of fragment screening
Diane Joseph-McCarthy
Guest Editorial 30 June 2009 Pages: 449 - 451
Fragment-based drug discovery
Wendy A. Warr
Warr's Piece 24 June 2009 Pages: 453 - 458
The multiple roles of computational chemistry in fragment-based drug design
Richard Law
Oliver Barker
Mark Whittaker
OriginalPaper 17 June 2009 Pages: 459 - 473
The multi-copy simultaneous search methodology: a fundamental tool for structure-based drug design
Christian R. Schubert
Collin M. Stultz
OriginalPaper 09 June 2009 Pages: 475 - 489
Detection of ligand binding hot spots on protein surfaces via fragment-based methods: application to DJ-1 and glucocerebrosidase
Melissa R. Landon
Raquel L. Lieberman
Dagmar Ringe
OriginalPaper 12 June 2009 Pages: 491 - 500
Fragment-based lead generation: identification of seed fragments by a highly efficient fragment screening technology
Lars Neumann
Allegra Ritscher
Doris Hafenbradl
OriginalPaper 17 June 2009 Pages: 501 - 511
Design of compound libraries for fragment screening
Niklas Blomberg
David A. Cosgrove
Karin Kolmodin
OriginalPaper 13 March 2009 Pages: 513 - 525
Virtual fragment screening: an exploration of various docking and scoring protocols for fragments using Glide
Sameer Kawatkar
Hongming Wang
Diane Joseph-McCarthy
OriginalPaper 03 June 2009 Pages: 527 - 539
Energetic analysis of fragment docking and application to structure-based pharmacophore hypothesis generation
Kathryn Loving
Noeris K. Salam
Woody Sherman
OriginalPaper 07 May 2009 Pages: 541 - 554
Development and NMR validation of minimal pharmacophore hypotheses for the generation of fragment libraries enriched in heparanase inhibitors
Rafael Gozalbes
Silvia Mosulén
Antonio Pineda-Lucena
OriginalPaper 07 May 2009 Pages: 555 - 569
Computational fragment-based drug design to explore the hydrophobic sub-pocket of the mitotic kinesin Eg5 allosteric binding site
Ksenia Oguievetskaia
Laetitia Martin-Chanas
Fabrice Moriaud
OriginalPaper 17 June 2009 Pages: 571 - 582
Structural models in the assessment of protein druggability based on HTS data
Anvita Gupta
Arun Kumar Gupta
Kothandaraman Seshadri
OriginalPaper 29 May 2009 Pages: 583 - 592
Second-generation de novo design: a view from a medicinal chemist perspective
Andrea Zaliani
Krisztina Boda
Matthias Rarey
OriginalPaper 27 June 2009 Pages: 593 - 602
Lessons for fragment library design: analysis of output from multiple screening campaigns
I-Jen Chen
Roderick E. Hubbard
OriginalPaper 03 June 2009 Pages: 603 - 620

Volume 23, Issue 8

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