[HTML][HTML] 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 …
Virtual screening strategies in drug discovery: a critical review
A Lavecchia, C Di Giovanni - Current medicinal chemistry, 2013 - ingentaconnect.com
Virtual screening (VS) is a powerful technique for identifying hit molecules as starting points
for medicinal chemistry. The number of methods and softwares which use the ligand and …
for medicinal chemistry. The number of methods and softwares which use the ligand and …
Combination of ligand-and structure-based methods in virtual screening
MN Drwal, R Griffith - Drug Discovery Today: Technologies, 2013 - Elsevier
The combination of ligand-and structure-based molecular modelling methods has become a
common approach in virtual screening. This review describes different strategies for …
common approach in virtual screening. This review describes different strategies for …
Harnessing systematic protein–ligand interaction fingerprints for drug discovery
Highlights•Review of function-site interaction fingerprints for drug discovery.•Study of the
polypharmacology of kinase inhibitors.•Kinase allosteric and covalent inhibitors.Determining …
polypharmacology of kinase inhibitors.•Kinase allosteric and covalent inhibitors.Determining …
Integrating virtual screening and combinatorial chemistry for accelerated drug discovery
F López-Vallejo, T Caulfield… - … Chemistry & High …, 2011 - ingentaconnect.com
Virtual screening is increasingly being used in drug discovery programs with a growing
number of successful applications. Experimental methodologies developed to speed up the …
number of successful applications. Experimental methodologies developed to speed up the …
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 …
Integrating structure-based and ligand-based approaches for computational drug design
GL Wilson, MA Lill - Future medicinal chemistry, 2011 - Taylor & Francis
Methods utilized in computer-aided drug design can be classified into two major categories:
structure based and ligand based, using information on the structure of the protein or on the …
structure based and ligand based, using information on the structure of the protein or on the …
Combination of similarity rankings using data fusion
P Willett - Journal of chemical information and modeling, 2013 - ACS Publications
Similarity searching is one of the most common techniques for ligand-based virtual
screening and involves scanning a chemical database to identify those molecules that are …
screening and involves scanning a chemical database to identify those molecules that are …
Integrated approach to structure-based enzymatic drug design: molecular modeling, spectroscopy, and experimental bioactivity
Analysis of the literature involving computational modeling of diseases and drug design with
the aid of experimental spectroscopic techniques reveals that this specific combination of …
the aid of experimental spectroscopic techniques reveals that this specific combination of …
Active learning for computational chemogenomics
D Reker, P Schneider, G Schneider… - Future medicinal …, 2017 - Taylor & Francis
Aim: Computational chemogenomics models the compound–protein interaction space,
typically for drug discovery, where existing methods predominantly either incorporate …
typically for drug discovery, where existing methods predominantly either incorporate …