Decision making in structure-based drug discovery: visual inspection of docking results
Molecular docking is a computational method widely used in drug discovery. Due to the
inherent inaccuracies of molecular docking, visual inspection of binding modes is a crucial …
inherent inaccuracies of molecular docking, visual inspection of binding modes is a crucial …
Hierarchical virtual screening approaches in small molecule drug discovery
A Kumar, KYJ Zhang - Methods, 2015 - Elsevier
Virtual screening has played a significant role in the discovery of small molecule inhibitors of
therapeutic targets in last two decades. Various ligand and structure-based virtual screening …
therapeutic targets in last two decades. Various ligand and structure-based virtual screening …
Recent advances in dopamine D2 receptor ligands in the treatment of neuropsychiatric disorders
R Juza, K Musilek, E Mezeiova… - Medicinal Research …, 2023 - Wiley Online Library
Dopamine is a biologically active amine synthesized in the central and peripheral nervous
system. This biogenic monoamine acts by activating five types of dopamine receptors (D1 …
system. This biogenic monoamine acts by activating five types of dopamine receptors (D1 …
Molecular hybridization: a powerful tool for multitarget drug discovery
P de Sena Murteira Pinheiro, LS Franco… - Expert Opinion on …, 2024 - Taylor & Francis
Introduction The current drug discovery paradigm of 'one drug, multiple targets' has gained
attention from both the academic medicinal chemistry community and the pharmaceutical …
attention from both the academic medicinal chemistry community and the pharmaceutical …
Pharmacophore modeling using site-identification by ligand competitive saturation (SILCS) with multiple probe molecules
Receptor-based pharmacophore modeling is an efficient computer-aided drug design
technique that uses the structure of the target protein to identify novel leads. However, most …
technique that uses the structure of the target protein to identify novel leads. However, most …
The development of pharmacophore modeling: Generation and recent applications in drug discovery
X Lu, H Yang, Y Chen, Q Li, S He… - Current …, 2018 - ingentaconnect.com
Background: The pharmacophore concept in modern drug research is of great importance
and promotes the development of drug industry as indicated by the number of publications …
and promotes the development of drug industry as indicated by the number of publications …
Revealing vilazodone's binding mechanism underlying its partial agonism to the 5-HT 1A receptor in the treatment of major depressive disorder
It has been estimated that major depressive disorder (MDD) will become the second largest
global burden among all diseases by 2030. Various types of drugs, including selective …
global burden among all diseases by 2030. Various types of drugs, including selective …
A novel in silico scaffold-hopping method for drug repositioning in rare and intractable diseases
M Tanabe, R Sakate, J Nakabayashi, K Tsumura… - Scientific Reports, 2023 - nature.com
In the field of rare and intractable diseases, new drug development is difficult and drug
repositioning (DR) is a key method to improve this situation. In this study, we present a new …
repositioning (DR) is a key method to improve this situation. In this study, we present a new …
Advantages of structure-based drug design approaches in neurological disorders
Objective: The purpose of the review is to portray the theoretical concept on neurological
disorders from research data. Background: The freak changes in chemical response of …
disorders from research data. Background: The freak changes in chemical response of …
Discovery of aryl-piperidine derivatives as potential antipsychotic agents using molecular hybridization strategy
C Zhu, X Li, B Zhao, W Peng, W Li, W Fu - European Journal of Medicinal …, 2020 - Elsevier
Schizophrenia is a chronic, disabling mental disorder that affects about one percent of
world's population. Drugs acting on multiple targets have been demonstrated to provide …
world's population. Drugs acting on multiple targets have been demonstrated to provide …