Drug design by pharmacophore and virtual screening approach
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 …
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 …
Application of computational biology and artificial intelligence in drug design
Traditional drug design requires a great amount of research time and developmental
expense. Booming computational approaches, including computational biology, computer …
expense. Booming computational approaches, including computational biology, computer …
Molecular docking and structure-based drug design strategies
Pharmaceutical research has successfully incorporated a wealth of molecular modeling
methods, within a variety of drug discovery programs, to study complex biological and …
methods, within a variety of drug discovery programs, to study complex biological and …
Next generation 3D pharmacophore modeling
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 …
Computer aided drug design: success and limitations
Over the last few decades, computer-aided drug design has emerged as a powerful
technique playing a crucial role in the development of new drug molecules. Structure-based …
technique playing a crucial role in the development of new drug molecules. Structure-based …
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 …
ZINCPharmer: pharmacophore search of the ZINC database
Abstract ZINCPharmer (http://zincpharmer. csb. pitt. edu) is an online interface for searching
the purchasable compounds of the ZINC database using the Pharmer pharmacophore …
the purchasable compounds of the ZINC database using the Pharmer pharmacophore …
De Novo Structure-Based Drug Design Using Deep Learning
In recent years, deep learning-based methods have emerged as promising tools for de novo
drug design. Most of these methods are ligand-based, where an initial target-specific ligand …
drug design. Most of these methods are ligand-based, where an initial target-specific ligand …