Virtual Screen Lab's repositories
Sergey-Shityakov
Virtual laboratory for rational drug design and discovery at the blood-brain barrier supervised by Prof. Dr. Sergey Shityakov from Wuerzburg University, Germany
D3R-ligands-virtual-screening
D3R ligands virtual screening
Drug-Design-at-BBB-
Antipsychotic drugs or neuroleptics are widely used in the treatment of psychosis as a manifestation of schizophrenia and bipolar disorder. However, their effectiveness largely depends on the blood-brain barrier (BBB) permeation (pharmacokinetics, PK) and drug-receptor pharmacodynamics (PD). Therefore, in this study, we developed and implemented the in silico pipeline to design novel compounds as leads using the standard drug scaffolds with improved PK/PD properties from the standard scaffolds. As a result, the haloperidol (HAL) derivative was identified as a “magic shotgun” lead compound with better affinity to the 5-HT2A, 5-HT1D, D2, D3, and 5-HT1B receptors than the control molecule. Additionally, this hit substance was predicted to possess similar BBB permeation properties and much lower toxicological profiles in comparison to HAL. Overall, the proposed rational drug design platform for novel antipsychotic drugs based on the BBB permeation and receptor binding might be an invaluable asset for a medicinal chemist or translational pharmacologist.
NeuroClick
NeuroClick: software for mimicking click reaction to generate drug-like molecules permeating the blood-brain barrier
Curriculum
Curriculum in Chemoinformatics and Computational Synthetic Biology
Genome-Chaos
During the progression of cancer cells, the degree of genome instability increases leading to genome chaos in populations of malignant cells. While normally chaos is associated with ergodicity, i.e., the state when the time average of relevant parameters is equal to the phase space average, the situation with cancer propagation is more complex.