[Product Releases]
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[Blog]
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Most recent post
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[News]
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Can we trust docking results?
Sept 2010 IBM Systems and Technology Group releases a white paper with eHiTS and Cell
Oct 2008
EPA's ToxCastTM project will use SimBioSys' eHiTS as docking engine
Nov, 2007
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[Events]
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| 243rd ACS
Mar 25-29, 2012
San Diego, CA
see >> more
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Scientific
Publications
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Orr Ravitz, Zsolt Zsoldos, Aniko Simon: Improving molecular docking through eHiTS' tunable scoring function
Journal of Computer-Aided Molecular Design. 2011 Nov 11. [online]
DOI: 10.1007/s10822-011-9482-5
Anthony Cook, A. Peter Johnson, James Law, Mahdi Mirzazadeh, Orr Ravitz, Aniko Simon: Computer-aided synthesis design: 40 years on
WIREs Comput Mol Sci 2011 001-29; published online: 11 May 2011
DOI: 10.1002/wcms.61
Bashir Sadjad, Zsolt Zsoldos: Toward a Robust Search Method for the Protein-Drug Docking Problem.
IEEE/ACM Trans Comput Biol Bioinform. 19 August 2010
DOI: 10.1109/TCBB.2010.70
Aniko T. Valko, A. Peter Johnson: CLiDE Pro: The Latest Generation of CLiDE, a Tool for Optical Chemical Structure Recognition
Journal of Chemical Information and Modelling (ACS JCIM)
J. Chem. Inf. Model., 2009, 49 (4), pp 780-787
DOI: 10.1021/ci800449t
James Law, Zsolt Zsoldos, Aniko
Simon, Darryl Reid, Yang Liu, Sing
Yoong Khew, A. Peter Johnson, Sarah Major, Robert A. Wade and Howard Y.
Ando: Route
Designer: A Retrosynthetic Analysis Tool Utilizing Automated
Retrosynthetic Rule Generation
Journal of Chemical Information and Modelling (ACS JCIM)
Publication Date (Web): February 6, 2009
DOI: 10.1021/ci800228y
Darryl Reid, Bashir S. Sadjad, Zsolt Zsoldos and Aniko Simon: LASSO -
ligand activity by surface similarity order: a new tool for ligand
based virtual screening
Journal of Computer-Aided Molecular Design, http://dx.doi.org/10.1007/s10822-007-9164-5,
Published online: 18 January 2008, author's copy of
the article.
doi: 10.1007/s10822-007-9164-5
Zsolt Zsoldos et al.: "eHiTS: A
new fast, exhaustive flexible ligand docking system",
Journal of Molecular Graphics and Modelling; Volume 26, Issue 1, July 2007,
Pages 198-212; Available online 17 June 2006.
doi:10.1016/j.jmgm.2006.06.002
Zsolt Zsoldos, Darryl Reid, Aniko Simon, Bashir S. Sadjad, A, Peter
Johnson: "eHiTS:
an innovative approach to the docking and scoring function problems",
Current Protein and Peptide Science, 2006, vol 7, pages: 421-435"
Number 5, October 2006.
Zsolt Zsoldos et al.: "Software
tools for structure based rational drug design", Journal
of Molecular Structure: THEOCHEM, Volumes 666-667, 29
December 2003,
Pages 659-665
doi:10.1016/j.theochem.2003.08.105
Jacqueline M.S.Law, David Y.K. Fung, Zsolt Zsoldos, Aniko Simon, Zsolt
Szabo, Imre G. Csizmadia, A. Peter Johnosn: "Validation of the SPROUT
de novo design program"
THEOCHEM
2003,
Journal of Molecular Structure, pp:651-657
doi:10.1016/j.theochem.2003.08.104
A.P. Johnson and
Z.
Zsoldos:
Visualisation in the SPROUT molecular design program, in Pacific
Symposium on Biocomputing '96, Hawaii, USA (1996), World
Scientific
Publishing Co. pp. 408-423.
see: Online version
V.J.
Gillet, G.
Myatt, Z.
Zsoldos, A.P. Johnson: SPROUT, HIPPO and CAESA: Tools for de Novo
Structure Generation and Estimation of Synthetic Accessibility,
Perspectives in Drug Discovery and Design special issue on De Novo
Design, 3 (1995),
pp
34-50.
Z.
Zsoldos, A.P. Johnson,
V. Gillet,
G.J. Myatt and D.M. Bayada: A Software Toolkit for de Novo Ligand
Design, CD-ROM proceedings of the 1st Electronic Computational
Chemistry Conference, (1994)
V.J.
Gillet, A.P.
Johnson, P.
Mata, G. Myatt, S. Sike and Z. Zsoldos: SPROUT: Recent Developments in
the de Novo design of Molecules, Journal of Chemical Information and
Computer Science, 34 (1994)
pp.207-217.
Nov.
1994:
at the First
Electronic
Computational Chemistry Conference.: "A
Software Toolkit for de Novo
Ligand Design" was presented in an electronic paper.
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