Publications

Fully refereed articles

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

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

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

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

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]

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]

Hert J, "Can we quantify the relationship between drug targets using their ligands?". Echeminfo – Latest Advances in Drug Discovery & Development, Bryn Mawr, PA, October 15^th–19^th, 2007. [abstract] [slides in pdf]

Hert J, Wilton DJ, & Willett P, "Methods to enhance the perfomance of similarity searching". 232th ACS National Meeting, San Francisco, CA, USA, September 10^th–14^th, 2006. [abstract] [slides in pdf]

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 13^th–17^th, 2005. [abstract] [slides in pdf]

Hert J & Shoichet BK, "Why Does High-Throughput Screening Ever work?". Keystone Symposium on Computer-Aided Drug Design, Steamboat Springs, CO, USA, March 29^th – April 3^rd 2007 [poster in pdf]

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 18^th – 20^th 2007. [abstract] [poster in pdf]

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 11^th – 14^th 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 28^th–September 1^st, 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 5^th – 9^th, 2005. [abstract] [poster in pdf]

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 21^st–23^rd, 2004. [abstract] [poster in pdf]