Drug design by pharmacophore and virtual screening approach
D Giordano, C Biancaniello, MA Argenio, A Facchiano - Pharmaceuticals, 2022 - mdpi.com
Computer-aided drug discovery techniques reduce the time and the costs needed to
develop novel drugs. Their relevance becomes more and more evident with the needs due …
develop novel drugs. Their relevance becomes more and more evident with the needs due …
An updated review of computer‐aided drug design and its application to COVID‐19
The recent outbreak of the deadly coronavirus disease 19 (COVID‐19) pandemic poses
serious health concerns around the world. The lack of approved drugs or vaccines continues …
serious health concerns around the world. The lack of approved drugs or vaccines continues …
Structure based pharmacophore modeling, virtual screening, molecular docking and ADMET approaches for identification of natural anti-cancer agents targeting XIAP …
X-linked inhibitor of apoptosis protein (XIAP) is a member of inhibitor of apoptosis protein
(IAP) family responsible for neutralizing the caspases-3, caspases-7, and caspases-9 …
(IAP) family responsible for neutralizing the caspases-3, caspases-7, and caspases-9 …
PharmMapper 2017 update: a web server for potential drug target identification with a comprehensive target pharmacophore database
The PharmMapper online tool is a web server for potential drug target identification by
reversed pharmacophore matching the query compound against an in-house …
reversed pharmacophore matching the query compound against an in-house …
ZINC 15–ligand discovery for everyone
T Sterling, JJ Irwin - Journal of chemical information and modeling, 2015 - ACS Publications
Many questions about the biological activity and availability of small molecules remain
inaccessible to investigators who could most benefit from their answers. To narrow the gap …
inaccessible to investigators who could most benefit from their answers. To narrow the gap …
Merging ligand-based and structure-based methods in drug discovery: An overview of combined virtual screening approaches
Virtual screening (VS) is an outstanding cornerstone in the drug discovery pipeline. A variety
of computational approaches, which are generally classified as ligand-based (LB) and …
of computational approaches, which are generally classified as ligand-based (LB) and …
Beware of docking!
YC Chen - Trends in pharmacological sciences, 2015 - cell.com
Docking is now routine in virtual screening or lead optimization for drug screening and
design. The number of papers related to docking has dramatically increased over the past …
design. The number of papers related to docking has dramatically increased over the past …
Next generation 3D pharmacophore modeling
D Schaller, D Šribar, T Noonan, L Deng… - Wiley …, 2020 - Wiley Online Library
Abstract 3D pharmacophore models are three‐dimensional ensembles of chemically
defined interactions of a ligand in its bioactive conformation. They represent an elegant way …
defined interactions of a ligand in its bioactive conformation. They represent an elegant way …
Pharmit: interactive exploration of chemical space
Abstract Pharmit (http://pharmit. csb. pitt. edu) provides an online, interactive environment for
the virtual screening of large compound databases using pharmacophores, molecular …
the virtual screening of large compound databases using pharmacophores, molecular …
Characterization of the binding of MRTX1133 as an avenue for the discovery of potential KRASG12D inhibitors for cancer therapy
AR Issahaku, N Mukelabai, C Agoni, M Rudrapal… - Scientific Reports, 2022 - nature.com
The Kirsten rat sarcoma (KRAS) oncoprotein has been on drug hunters list for decades now.
Initially considered undruggable, recent advances have successfully broken the jinx through …
Initially considered undruggable, recent advances have successfully broken the jinx through …