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Computational chemistry, drug discovery and cheminformatics

MSc Itai Bloch

Contact MSc Itai Bloch


As of today the focus of pharmaceutical research is limited to a small fraction of the therapeutic target space. Among the major difficulties dealing with “non-standard” drug targets are:

1) The absence of important structural information required for understanding the mechanism of action of the drug target.
2) Efficient sampling of the chemical space for potential new small-molecule drug candidates.
3) The complexity in directly monitoring protein-protein or protein-small molecule interactions in-vitro.
Indeed, as the amount of investments increase the number of approved drugs declines suggesting for the need to improve and bring new research technologies.
Currently, there is no single method capable of dealing with these complications that is both robust and reliable. Using two complimentary state-of-the-art techniques, Nuclear Magnetic Resonance (NMR) spectroscopy together with unique modelling and prediction algorithms, we can overcome the above mentioned hurdles. Thus, offering new exciting opportunity to explore and understand better important pharmaceutical targets.
Our research is focused on developing new techniques and methods for computer-aided drug discovery. Cheminformatics and Efficient chemical space sampling. Protein-protein interaction inhibitors. Incorporating NMR-derived data into the in-silico drug discovery and optimization process.



M.Sc. 2006, Chemistry, department of Biological Chemistry, Weizmann Institute of Science, Rehovot, Israel

Academic and research positions

2012– Principal Investigator, Migal research center, Kyriat Shmona, Israel
2009–2012 Dynamix Pharmaceuticals, Senior Scientist – Computational Chemist
2007–2009 Epix Pharmaceuticals, Research and Development Scientist – Computational Drug Discovery

Selected Publications

Specificity in transmembrane helix-helix interactions mediated by aromatic residues

J Biol Chem. 2007 Sal-Man N, Gerber D, Bloch I, Shai Y.

T-Cell inactivation and immunosuppressive activity induced by HIV gp41 via novel interacting motif

FASEB J. 2006 Bloch I, Quintana FJ, Gerber D, Cohen T, Cohen IR, Shai Y.

D-enantiomer peptide of the TCRalpha transmembrane domain inhibits T-cell activation in vitro and in vivo

FASEB J. 2005 Volume 19 Issue 9 Pages 1190-2 Gerber D, Quintana FJ, Bloch I, Cohen IR, Shai Y.

Molecular flexibility in ab initio drug docking to DNA: binding-site and binding-mode transitions in all-atom Monte Carlo simulations

Nucleic Acids Res. 2005 Volume 33 Issue 22 Pages 7048-57 Rohs R, Bloch I, Sklenar H, Shakked Z.


Post-graduate and post-doctoral research training


Laboratories and research projects


Business opportunities and technology transfer