Literature DB >> 19565336

Challenges of fragment screening.

Diane Joseph-McCarthy.   

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Year:  2009        PMID： 19565336     DOI： 10.1007/s10822-009-9293-0

Source DB:  PubMed          Journal:  J Comput Aided Mol Des        ISSN： 0920-654X            Impact factor:   3.686


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  24 in total

1.  Pharmacophore-based molecular docking to account for ligand flexibility.

Authors:  Diane Joseph-McCarthy; Bert E Thomas; Michael Belmarsh; Demetri Moustakas; Juan C Alvarez
Journal:  Proteins       Date:  2003-05-01

2.  Fragment-based lead discovery using X-ray crystallography.

Authors:  Michael J Hartshorn; Christopher W Murray; Anne Cleasby; Martyn Frederickson; Ian J Tickle; Harren Jhoti
Journal:  J Med Chem       Date:  2005-01-27       Impact factor: 7.446

Review 3.  Computer-based de novo design of drug-like molecules.

Authors:  Gisbert Schneider; Uli Fechner
Journal:  Nat Rev Drug Discov       Date:  2005-08       Impact factor: 84.694

4.  Discovery of a novel warhead against beta-secretase through fragment-based lead generation.

Authors:  Stefan Geschwindner; Lise-Lotte Olsson; Jeffrey S Albert; Johanna Deinum; Philip D Edwards; Tonny de Beer; Rutger H A Folmer
Journal:  J Med Chem       Date:  2007-11-07       Impact factor: 7.446

5.  Functionality maps of binding sites: a multiple copy simultaneous search method.

Authors:  A Miranker; M Karplus
Journal:  Proteins       Date:  1991

6.  HOOK: a program for finding novel molecular architectures that satisfy the chemical and steric requirements of a macromolecule binding site.

Authors:  M B Eisen; D C Wiley; M Karplus; R E Hubbard
Journal:  Proteins       Date:  1994-07

7.  On the use of LUDI to search the Fine Chemicals Directory for ligands of proteins of known three-dimensional structure.

Authors:  H J Böhm
Journal:  J Comput Aided Mol Des       Date:  1994-10       Impact factor: 3.686

8.  CAVEAT: a program to facilitate the design of organic molecules.

Authors:  G Lauri; P A Bartlett
Journal:  J Comput Aided Mol Des       Date:  1994-02       Impact factor: 3.686

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

Authors:  Diane Joseph-McCarthy; Juan C Alvarez
Journal:  Proteins       Date:  2003-05-01

10.  Computational fragment-based approach at PDB scale by protein local similarity.

Authors:  Fabrice Moriaud; Olivia Doppelt-Azeroual; Laetitia Martin; Ksenia Oguievetskaia; Kerstin Koch; Artem Vorotyntsev; Stewart A Adcock; François Delfaud
Journal:  J Chem Inf Model       Date:  2009-02       Impact factor: 4.956
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  4 in total

1.  Hot spot analysis for driving the development of hits into leads in fragment-based drug discovery.

Authors:  David R Hall; Chi Ho Ngan; Brandon S Zerbe; Dima Kozakov; Sandor Vajda
Journal:  J Chem Inf Model       Date:  2011-12-15       Impact factor: 4.956

2.  Evaluation of docking performance in a blinded virtual screening of fragment-like trypsin inhibitors.

Authors:  Georgiana Surpateanu; Bogdan I Iorga
Journal:  J Comput Aided Mol Des       Date:  2011-12-17       Impact factor: 3.686

3.  Virtual fragment screening: exploration of MM-PBSA re-scoring.

Authors:  Sameer Kawatkar; Demetri Moustakas; Matthew Miller; Diane Joseph-McCarthy
Journal:  J Comput Aided Mol Des       Date:  2012-08-07       Impact factor: 3.686

4.  Fragment-Based Discovery of a Dual pan-RET/VEGFR2 Kinase Inhibitor Optimized for Single-Agent Polypharmacology.

Authors:  Brendan Frett; Francesca Carlomagno; Maria Luisa Moccia; Annalisa Brescia; Giorgia Federico; Valentina De Falco; Brittany Admire; Zhongzhu Chen; Wenqing Qi; Massimo Santoro; Hong-yu Li
Journal:  Angew Chem Int Ed Engl       Date:  2015-06-30       Impact factor: 15.336
  4 in total

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