Institution: Eötvös Loránd University

Efficient Heuristics for Maximum Common Substructure Search

Apr 11, 2015 - Publication
Maximum common substructure search is a computationally hard optimization problem with diverse applications in the field of cheminformatics, including similarity search, lead optimization…

Conformation search via cool dynamics

May 29, 2013 - Presentation
The present method is the basis of the developing Conformation Plugin, a new calculator tool in Marvin. Our method is not one of the usual conformer search techniques, as it uses a new mo…

Contribution of 2D,3D structural features of drug molecules in the prediction of Drug Profile Matching

May 23, 2012 - Presentation
We recently introduced Drug Profile Matching (DPM), a novel affinity fingerprinting method capable of predicting the complete effect profiles of small molecules based on their interaction…

Identification of the bioactive conformation for mucin epitope peptides

Aug 29, 2007 - Publication
” Most of the drug molecules exhibit their biological activity through binding to the target protein. When the 3D structure of the binding site is unknown, pure ligand-based approac…

Molecules from the Minkowski space: an approach to building 3D molecular structures

Sep 28, 2003 - Publication
” In the field of computational chemistry it is usual to have only a partial set of structural information about compounds, like the connectivity or the formula. Individual studies …

Parameter-free linear relationship (PFLR) and its application to 3D QSAR

Nov 27, 2007 - Publication
The linear relationship is still the most important tool for establishing connection between correlating features, properties. The name “parameter-free linear relationship” (PFLR) sta…

DrugPredict: Online drug discovery service using polypharmacology-based interaction profiling

May 18, 2011 - Presentation
Most drugs exert their effects via multi-target interactions, as hypothesized by polypharmacology. While these multi-target interactions are responsible for the clinical effect profiles o…

Antibody Recognition and Conformational Flexibility of a Plaque-Specific ?-Amyloid Epitope Modulated by Non-native Peptide Flanking Regions

Feb 20, 2008 - Publication
Here we report on the synthesis, antibody binding, and QSAR studies of a series of linear and cyclic peptides containing a β-amyloid plaque-specific epitope (Aβ(4–10); FRHDSGY). In th…

Conformer Generation

Jun 7, 2006 - Presentation
Numerous theoretical methods in the field of computational chemistry falls back on the availability of 3D structural information about compounds. Determining molecular structure without h…

Statistical Ligand Efficiencies effect-specific compound library filtering

May 18, 2011 - Poster
Many outstanding library filtering tools are currently available for computational compound library filtering, however, only a few systematic, effect-specific screening methods exist. We …

Advanced Automatic Generation of 3D Molecular Structures

Jun 14, 2007 - Poster
The efficiency of 3D structure based HTS (high throughput screening) tools also can be enhanced by employing conformational analysis to yield multiple valid structures. Our approach utili…

Making the Most of Approximate Maximum Common Substructure Search

Jul 22, 2013 - Poster
The maximum common substructure (MCS) problem is of great importance in multiple aspects of chemoinformatics. It has diverse applications ranging from lead prediction to automated reactio…