Role of computer-aided drug design in modern drug discovery
Drug discovery utilizes chemical biology and computational drug design approaches for the
efficient identification and optimization of lead compounds. Chemical biology is mostly …
efficient identification and optimization of lead compounds. Chemical biology is mostly …
The holistic integration of virtual screening in drug discovery
Y Tanrikulu, B Krüger, E Proschak - Drug Discovery Today, 2013 - Elsevier
During the past decade, virtual screening (VS) has come of age. In this review, we document
the evolution and maturation of VS from a rather exotic, stand-alone method toward a …
the evolution and maturation of VS from a rather exotic, stand-alone method toward a …
Discovery of Novel Trypanosoma brucei Phosphodiesterase B1 Inhibitors by Virtual Screening against the Unliganded TbrPDEB1 Crystal Structure
Trypanosoma brucei cyclic nucleotide phosphodiesterase B1 (TbrPDEB1) and TbrPDEB2
have recently been validated as new therapeutic targets for human African trypanosomiasis …
have recently been validated as new therapeutic targets for human African trypanosomiasis …
Rapid identification of potential drug candidates from multi-million compounds' repositories. combination of 2D similarity search with 3D ligand/structure based …
K Szilágyi, B Flachner, I Hajdú, M Szaszkó, K Dobi… - Molecules, 2021 - mdpi.com
Rapid in silico selection of target focused libraries from commercial repositories is an
attractive and cost-effective approach in early drug discovery. If structures of active …
attractive and cost-effective approach in early drug discovery. If structures of active …
Investigation of PDE5/PDE6 and PDE5/PDE11 selective potent tadalafil-like PDE5 inhibitors using combination of molecular modeling approaches, molecular …
The essential biological function of phosphodiesterase (PDE) type enzymes is to regulate
the cytoplasmic levels of intracellular second messengers, 3′, 5′-cyclic guanosine …
the cytoplasmic levels of intracellular second messengers, 3′, 5′-cyclic guanosine …
Looking for SARS-coV-2 therapeutics through computational approaches
M Vincenzi, FA Mercurio… - Current Medicinal …, 2023 - ingentaconnect.com
Background: In the last few years, in silico tools, including drug repurposing coupled with
structure-based virtual screening, have been extensively employed to look for anti-COVID …
structure-based virtual screening, have been extensively employed to look for anti-COVID …
Natural phosphodiesterase 5 (PDE5) inhibitors: A computational approach
In 1998, sildenafil was marketed as the first FDA-approved oral drug for the treatment of
erectile dysfunction (ED). During the last two decades, the commercialization of other …
erectile dysfunction (ED). During the last two decades, the commercialization of other …
Virtual screening methods as tools for drug lead discovery from large chemical libraries
Virtual screening methods have been developed and explored as useful tools for searching
drug lead compounds from chemical libraries, including large libraries that have become …
drug lead compounds from chemical libraries, including large libraries that have become …
[HTML][HTML] Combination of 2D/3D ligand-based similarity search in rapid virtual screening from multimillion compound repositories. Selection and biological evaluation of …
K Dobi, I Hajdú, B Flachner, G Fabó, M Szaszkó… - Molecules, 2014 - mdpi.com
Rapid in silico selection of target focused libraries from commercial repositories is an
attractive and cost effective approach. If structures of active compounds are available rapid …
attractive and cost effective approach. If structures of active compounds are available rapid …
Design and selection of novel C1s inhibitors by in silico and in vitro approaches
K Szilágyi, I Hajdú, B Flachner, Z Lőrincz, J Balczer… - Molecules, 2019 - mdpi.com
The complement system is associated with various diseases such as inflammation or auto-
immune diseases. Complement-targeted drugs could provide novel therapeutic intervention …
immune diseases. Complement-targeted drugs could provide novel therapeutic intervention …