SeeSAR is your intuitive, visual drug design platform. Covering every step of your drug discovery process — from virtual screening to fragment-based design — SeeSAR fosters ideation in the most fun and comprehensive way.
infiniSee is your Chemical Space navigation platform. Based on similarity, infiniSee finds molecules of interest in screening libraries or Chemical Spaces of almost infinite size. Given a template or query molecule, infiniSee returns unexpectedly similar molecules.
S. aureus' DNA Gyrase is a heterotetrameric protein composed of two A subunits called DNA gyrase A (Gyr A), and two B subunits called DNA gyrase B (Gyr B). The main role of Gyr A is cleaving /rejoining of the bacterial DNA molecule during the replication process, while Gyr B hydrolyzes ATP providing the necessary energy for the Gyr A-DNA activity. Currently, there is a much-needed interest in developing novel antibacterial compounds, especially those against strains of multidrug resistant bacteria (MDRB) such as S. aureus. DNA gyrase is a particular important target for inhibition since this enzyme is not present...
Antibiotic resistance has emerged as a major threat to public health. In Gram-negative bacteria, efflux complexes consist of an inner-membrane pump, a periplasmic adaptor protein and an outer-membrane channel. Drug...
In the second phase of our study, we have edited the structure of midazolam with an attempt to improve its binding affinity towards GABAa receptor. For that purpose, fluorination at...
The mitochondrial protein dynamin-related protein (Drp1) has been implicated in the development of a number of neurodegenerative diseases, including Alzheimer’s disease. To date, no direct small molecule inhibitors of human...
Glioblastoma, also known as glioblastoma multiforme (GMB) is a highly lethal brain tumor particularly devastating among the cancers in the brain with less than two years of median survival rate...
Aryl hydrocarbon Receptor (AhR) represents a network hub of genomic and non-genomic signaling pathways, which connects environmental factors to immune system. In physiologic conditions, this receptor mediates important effects on...
Following our main goal, we developed a ligand-based and chemometrics study with six different in-house databases of ABC, RND and MFS substrates. Calculations with the FTrees conducted us to understand...
Novel cholinesterase inhibitors that would be able to cross the blood brain barrier have been the focus of investigations dealing with Alzheimer’s disease. In our studies we have experimentally evaluated...
Since last 12 months, with the help of Biosolveit software we have identified a novel chemical scaffold which acts as a potent inhibitor of human voltage-gated Na+ ion channel Nav1.7...
During last 12 months, we have been working in a new project about protein-protein interactions (PPIs). We have developed the project with the computational support of Biosolveit software. Chronic kidney...
For 12 months of fruitful work we have been able to find out the key factor causing the pharmacological activity of the ligand, to design a molecule with potential activity...
The discovery of bioactive small molecules is an expensive and time consuming yet central task in drug discovery. A potentially superior way to identify new drug candidates is the selective...
Peptidoglycan transglycosylases or alternatively called glycosyltransferases (GTs) are membrane-bound enzymes that catalyze the polymerization step in cell-wall biosynthesis. They represent a prominent target in antibacterial drug discovery and only a...
Natural products have proven to inhibit Lysine-Specific Demethylase-1 (LSD1) were retrieved from literature, and structure-activity relationship (SAR) is depicted using See SAR software. See SAR helped us to visualize hydrophobic,...
Usually the process of inflammation is accompanied by neurodegenerative diseases. It may be either a nonspecific response of cells to the nervous system disease or it causes the disease. It...
A structure-based drug discovery (SBDD) strategy was followed by using the quinoxaline derivative (ZINC 08382282, previously identified as a glucansucrase inhibitor by other authors) as lead molecule to perform a...
Epidermal growth factor receptor is one of the most studied cancer drug target of pharmaceutical relevance. Several first generation inhibitors of EGFR (Gefitinib and Erlotinib) are in clinical use targeting...
Prion disorders are fatal neurodegenerative conditions caused by the conformational conversion of the normal, cellular prion protein (PrPC) into a misfolded isoform (PrPSc) that accumulates in the brain of affected...
