DrugDiscovery@ home
This project is using highthroughput molecular dynamics for the evaluation of protein–ligand interactions. The information is used further for the structurebased drug design (the closest analogue www. GPUGRID.net), but on top of molecular dynamics, our project is expected to use different sorts of opensource drug discovery software for processing of the big chemical databases, including virtual chemical spaces, like GDB (http://www.gdb.unibe.ch/gdb/home.html) The presentation of the project you can download here .
DrugDiscovery@ home image

Dynamic pharmacophores
Dynamic pharmacophores image
Development of the dynamic pharmacophores. In this project we are going to couple the molecular dynamics simulation to pharmacophore models with selection of the most favourable pharmacophores. Ideally it would be to make a protein-ligand simulation in which the generalized pharmacophore model is simulated instead of the specific molecule and correspondingly this model affects inductedfit conformation of the protein, imitating not a single molecule, but more generalized action of specific class of the molecules (represented by the averaged pharmacophore model.

Averaged pharmacophore models
Development of the averaged pharmacophores models when shape, size of each pharmacophore is made as averaged, based on the analyzis of a number of protein-ligand complexes (X–ray data) for the specific binding site, rather than only one protein-ligand complex.
Averaged pharmacophore models image

Tankyrase/PI3K dual inhibitors
Tankyrase image
Development of Tankyrase/PI3K dual inhibitors for the colorectal cancer. On top of this pair of the biotargets, we also consider other pairs of the targets, which participate both in Wnt/Betacatenin and EGFR/KRAS siganling pathways, important for the colorectal cancer treatment. My best track of records is for this topic.

Wnt/Frizzled small molecule activators
Development of the Wnt/Frizzled small molecule activators, acting on the extracellular side of Frizzled receptors as antiAlzheimer small molecules, which can be used also in other regenerative medicine applications, like osteoporosis.
Wnt/Frizzled image

TET1-TET3 small molecule inhibitors development
TET1-TET3 image
Development of the small molecule inhibitors for TET1–­TET3 family of enzymes, which change gene expression in response to hypoxic conditions.

­ Drug-­Drug synergism
Development of methods for drug­–drug synergy prognosis. This includes integration of the different genomics data: proteomics, transcriptomics, genomics, gene expression, chemical databases, protein­-drug interaction databases.
Drug-­Drug image

Chromothripsis image

Chromothripsis is a relatively newly discovered biological phenomenon, which represents sudden structural chromosomal rearrangements in a single event. It is involved in both cancer and congenital diseases. Chromothripsis opposes the theory of cancer as gradual acquisition of genomic rearrangements and somatic mutations over time. It was very recently found that chromothripsis can be curative – woman with WHIM (warts, hypogammaglobulinemia, infections and myelokathexis) was found to be curated through chromothripsis. Our work in this field explores the possible therapeutic applications of chromothripsis and analysis of its causes.

Our experience also includes
The research work for small molecules development is
done for other organisations on the next biotargets:
  • MRSA pyruvate kinase
  • Gyrase B and hTopo2alpha inhibitors
  • HER2 inhibitors
  • Tubulin inhibitors
  • PPARgamma inhibitors
experience image

News & Publications
Multi-omics approaches to disease
September 16, 2017 – 17:28
High-throughput technologies have revolutionized medical research. The advent of genotyping arrays enabled large-scale genome-wide association studies and methods for examining global transcript levels, which gave rise to the field of “integrative genetics”. Other omics technologies, such as proteomics and metabolomics, are now often incorporated into the everyday methodology of biological researchers. As compared to studies of a single omics type, multi-omics offers the opportunity to understand the flow of information that underlies disease.

Entering the ‘big data’ era in medicinal chemistry
May 15, 2017 – 15:09
Medicinal chemistry is experiencing the advent of the big data era, which biology already entered more than a decade ago, due to the availability of high-throughput genomics technologies. In medicinal chemistry, which is an integral part of drug discovery and traditionally a conservative scientific discipline, big data primarily comprise rapidly increasing numbers of compounds and volumes of associated activity data.
While the practice of medicinal chemistry is just beginning to experience big data phenomena, it is evident that big data will play an increasingly important role going forward. More awareness of big data issues and potential caveats will still need to be raised to positively impact the field.

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