Name: Virtual Screen Lab
Type: User
Company: Würzburg University
Bio: Virtual laboratory for rational drug design and discovery at the blood-brain barrier supervised by Prof. Dr. Sergey Shityakov from Würzburg University, Germany
Location: Würzburg, Germany
Blog: https://www.biozentrum.uni-wuerzburg.de/bioinfo/people/
Virtual Screen Lab's Projects
AptaFold algorithm
Comparative In Silico Analysis of CNS-Active Molecules Targeting the Blood–Brain Barrier Choline Transporter for Alzheimer's Disease Therapy: A Case Study
Curriculum in Chemoinformatics and Computational Synthetic Biology
D3R ligands virtual screening
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.
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.
Heterogeneous nuclear ribonucleoprotein A2/B1 (hnRNPA2/B1) plays a pivotal role in m6A recognition, RNA metabolism, and antiviral responses. In the context of cancer, there is notable overexpression of hnRNPA2/B1, abnormal RNA levels, and m6A depositions.
NeuroClick: software for mimicking click reaction to generate drug-like molecules permeating the blood-brain barrier
Virtual laboratory for rational drug design and discovery at the blood-brain barrier supervised by Prof. Dr. Sergey Shityakov from Wuerzburg University, Germany
TAS2R taste receptor clustering suggests that bitter wine taste perception forms a 2D dataspace
Voronoi entropy scripts