Institution: Hungarian Academy of Sciences

Does a 3D shape based method differ from a molecular descriptor based similarity in its ability to predict biological activity?

May 10, 2017 - Presentation
Similarity of molecular structures is data-set dependent. The DTP’s NC60 panel is a collection of 60 cancerous cell lines maintained by the National Cancer Institute (NCI). Since 1990 t…

Development of Compounds Targeting Resistant Cancer – Experiences with Plexus Connect in an Academic Setting

May 11, 2017 - Presentation
Our research interests focus on compounds that have the potential to overcome multidrug resistance in cancer. Compounds showing paradoxical toxicity against otherwise multidrug resistant …

Physicochemical property based scoring scheme for design of an aminerg GPCR targeted fragment library Fragment GPCR Score

May 21, 2014 - Presentation
Our proposed goal was the design of a physicochemical property-based scoring method for fragment-based drug discovery. The method was developed for sorting commercially available and virt…

Analysis of the NCI60 drug toxicity patterns using ChemAxon's 3D alignment tool

May 20, 2014 - Poster
The NCI-60 panel is a collection of 60 human cancerous cell lines maintained by the National Cancer Institute. Since 1990 more than 100,000 chemical compounds and natural products have be…

Combining 2D and 3D in silico methods for rapid selection of potential PDE5 inhibitors from multimillion compounds’ repositories: biological evaluation

Aug 30, 2011 - Publication
Rapid in silico selection of target focused libraries from commercial repositories is an attractive and cost-effective approach when starting new drug discovery projects. If structures of…

Binding of sodium channel inhibitors to hyperpolarized and depolarized conformations of the channel

Aug 7, 2010 - Publication
Sodium channels are inhibited by a chemically diverse group of compounds. In the last decade entirely new structural classes with superior properties have been discovered, and novel thera…

Classification of Drugs Based on Properties of Sodium Channel Inhibition: A Comparative Automated Patch-Clamp Study

Dec 20, 2010 - Publication
Background: There is only one established drug binding site on sodium channels. However, drug binding of sodium channels shows extreme promiscuity: ,25% of investigated drugs have been fo…

BINOL-based azacrown ether catalyzed enantioselective Michael addition: asymmetric synthesis of a-aminophosphonates

Mar 14, 2011 - Publication
Several novel 1,1′-bi-2-naphthyl-appended azacrown ethers with donor side-arms were synthesized and applied for the first time as chiral catalysts in the asymmetric Michael addition of …