Last Modified: 2010-03-09 13:22:49
Copyright © Jérôme Hert 2005–2009
Publications
Fully refereed articles
2009
- Keiser MJ, Setola V, Irwin JJ, Laggner C, Abbas AI, Hufeisen SJ, Jensen NH, Kuijer MB,
Matos RC, Tran TB, Whaley R, Glennon RA, Hert J, Thomas KL, Edwards DD, Shoichet BK,
Roth BL. "Predicting new molecular targets for known drugs". Nature.
462 175–181.
DOI: 10.1038/nature08506
- Gardiner EJ, Gillet VJ, Haranczyk M, Hert J, Holliday JD, Malim N, Patel Y, Willett P.
"Turbo similarity searching: Effect of fingerprint and dataset on virtual-screening
performance". Statistical Analysis and Data Mining. 2(2)
103–114.
DOI: 10.1002/sam.10037
- Hert J, Irwin JJ, Laggner C, Keiser MJ, Shoichet BK. "Quantifying
biogenic bias in screening libraries". Nature Chemical Biology. 5(7)
479–483.
DOI: 10.1038/nchembio.180 [article on PubMed Central]
Press coverage: Chemical & Engineering News–Chemistry World–The curious wavefunction blog
2008
- Hert J, Keiser MJ, Irwin JJ, Oprea TI, Shoichet BK. "Quantifying
the Relationships among Drug Classes". Journal of Chemical
Information and Modeling. 48(4) 755–765.
DOI: 10.1021/ci8000259 [article
on PubMed Central]
2006
- Hert J, Willett P, Wilton DJ, Acklin P, Azzaoui K, Jacoby E, and
Schuffenhauer A. "New Methods for Ligand-Based Virtual Screening:
Use of Data-Fusion and Machine-Learning Techniques to Enhance the
Effectiveness of Similarity Searching". Journal of Chemical
Information and Modeling. 46(2) 462–470.
DOI: 10.1021/ci050348j
2005
- Hert J, Willett P, Wilton DJ, Acklin P, Azzaoui K, Jacoby E, and
Schuffenhauer A. "Enhancing the effectiveness of similarity-based
virtual screening using nearest-neighbor information". Journal
of Medicinal Chemistry 48(22) 7049–7054.
DOI: 10.1021/jm050316n
- Beining C, Harrison RF, Hert J, Mpanhanga C, Willett P, and Wilton
DJ. "Ligand-based virtual screening using binary kernel
discrimination". Molecular Simulation 31(8)
597–604.
DOI: 10.1080/08927020500134177
2004
- Hert J, Willett P, Wilton DJ, Acklin P, Azzaoui K, Jacoby E, and
Schuffenhauer A. "Comparison of topological descriptors for
similarity-based virtual screening using multiple bioactive reference
structures". Organic and Biomolecular Chemistry 2(22)
3256–3266.
DOI: 10.1039/b409865j
[article in pdf]
- Hert J, Willett P, Wilton DJ, Acklin P, Azzaoui K, Jacoby E, and
Schuffenhauer A. "Comparison of fingerprint-based methods for
virtual screening using multiple bioactive reference structures".
Journal of Chemical Information and Computer Sciences 44(3)
1177–1185.
DOI: 10.1021/ci034231b
Invited contributions, Book chapters, conference proceedings
2009
- Keiser MJ, Hert J. "Off-target networks derived from ligand set
similarity". In: E. Jacoby (Ed.). Methods in Molecular Biology: Chemogenomics. pp.
195–205. Humana Press.
DOI: 10.1007/978-1-60761-274-2_8
2006
- Hert J, Willett P, and Wilton DJ. "New Methods for
Similarity-Based Virtual Screening". In: E. Jacoby (Ed.).
Chemogenomics, Knowledge-based Approaches to Drug Discovery. pp.
133–156. London: Imperial College Press.
[publisher's website]
2005
- Hert J, Willett P, and Wilton DJ. "Virtual Screening using
Binary Kernal Discrimination". In: Hicks, MG & Kettner, C
(Eds.). Proceedings of the International Beilstein Workshop ``The
Chemical Theatre of Biological Systems''. pp. 119–131.
Frankfurt: Beilstein. [article
in pdf]
Oral presentations
2007
- Hert J, "Can we quantify the relationship between drug targets using
their ligands?". Echeminfo – Latest Advances in Drug
Discovery & Development, Bryn Mawr, PA, October
15th–19th, 2007. [abstract]
[slides in pdf]
2006
- Hert J, Wilton DJ, & Willett P, "Methods to enhance the
perfomance of similarity searching". 232th ACS National Meeting, San
Francisco, CA, USA, September 10th–14th, 2006. [abstract]
[slides in pdf]
2005
- Hert J, Willett P, Wilton DJ, Acklin P, Azzaoui K, Jacoby E &
Schuffenhauer A, "Fingerprint-based virtual screening using
multiple reference structures". 229th ACS National Meeting, San
Diego, CA, USA, March 13th–17th, 2005. [abstract]
[slides in pdf]
Posters
2008
- Hert J & Shoichet BK, "Why Does High-Throughput Screening Ever
work?". Keystone Symposium on Computer-Aided Drug Design, Steamboat Springs,
CO, USA, March 29th – April 3rd 2007 [poster in pdf]
2007
- Hert J & Shoichet BK, "Pharmacological networks
derived from the similarity of ligand-sets". Fourth Joint Sheffield
Conference on Chemoinformatics, University of Sheffield, Sheffield, U.K.,
June 18th – 20th 2007. [abstract] [poster in pdf]
2005
- Hert J, Willett P, Wilton DJ, Azzaoui K, Jacoby E &
Schuffenhauer A, "Turbo similarity searching". Molecular
Graphics & Modelling Society, Annual International Meeting, Dublin,
Ireland, September 11th – 14th 2005. [poster in pdf]
- Hert J, Willett P, Wilton DJ, Azzaoui K, Jacoby E &
Schuffenhauer A, "Turbo similarity searching". 230th ACS
National Meeting, Washington, DC, USA, August 28th–September
1st, 2005. [abstract]
[poster in pdf]
Poster winner of the CINF-IO Informatics scholarship for scientific
excellence.
- Hert J, Willett P, Wilton DJ, Azzaoui K, Jacoby E &
Schuffenhauer A, "Turbo similarity searching". 7th
International Conference on Chemical Structures, Noordwijkerhout, The
Netherlands, June 5th – 9th, 2005. [abstract]
[poster in pdf]
2004
- Hert J, Willett P, Wilton DJ, Acklin P, Azzaoui K, Jacoby E &
Schuffenhauer A. "2D-Based Virtual Screening using Multiple
Bioactive Reference Structures". Third Joint Sheffield Conference
on Chemoinformatics, University of Sheffield, Sheffield, U.K., April 21st–23rd,
2004. [abstract]
[poster in pdf]