Comparative assessment of nine different scoring functions (OpenEye and Tripos implementation) applied to structure-based virtual screening based on rigid docking of the pregenerated conformations library of glycogen synthase kinase 3β (GSK-3β) inhibitors has been carried out. The functions...

Previously different authors described various flavivirus mutants with high affinity to cell glycosaminoglycans and low neuroinvasiveness in mice that were obtained consequently passages in cell cultures or in ticks. In present study the analysis of TBEV isolates has shown existence of...

A new homology model of the GABA binding site of the GABAC receptor was built. Natural agonist GABA and antagonist TPMPA were docked into the receptor and molecular dynamics simulation of the complexes was performed to clarify binding poses of the ligands. It was shown that orientation of the...

γ-Aminobutyric acid (GABA) is the major inhibitory transmitter in the human central nervous system. Ligands of GABA receptors may be potential drugs for treating various neurological disorders, such as Parkinson’s and Alzheimer’s diseases, sleep disorders (insomnia and narcolepsy), and...