Current Trends in Ligand-Based Virtual Screening: Molecular Representations, Data Mining Methods, New Application Areas, and Performance Evaluation

By H. Geppert, Martin Vogt, Jürgen Bajorath. 2010

305 citations recorded by the source corpus.

Subfields: Computational Theory and Mathematics, Molecular Biology, Computational Chemistry & Drug Discovery

How researchers see this paper

The researchers whose trusted networks rank it highest, strongest advocate first. Every researcher gets a different order.

In Computational Theory and Mathematics

In Molecular Biology

In Computational Chemistry & Drug Discovery

Citations in the corpus

Molecular Docking and Structure-Based Drug Design Strategies (2015, background): “LBVS is based on the exploration of molecular descriptors gathered from compounds known to be active [129,131].”
Ligand biological activity predicted by cleaning positive and negative chemical correlations (2019, background): “Ligand-based methods sidestep the challenges of structurebased approaches and only require a set of molecules that are known to be active against a particular receptor or trigger a particular phenotype (11, 12).”
BioTriangle: a web-accessible platform for generating various molecular representations for chemicals, proteins, DNAs/RNAs and their interactions (2016, background): “Molecular descriptors are one of the most powerful approaches to characterize the biological, physical, and chemical properties of molecules and have long been used in various studies for understanding molecular interactions or drug development [31–34].”
The enumeration of chemical space (2012, methodology): “32 , 146 , 147 Chemical spaces have been constructed by assigning dimensions to descriptors such as eigenvalues of matrices constructed from primary descriptors, 145 , 148 , 149 or more directly to descriptors of molecular structure and calculated physicochemical properties, 150 , 151 as well as by…”
ChemDes: an integrated web-based platform for molecular descriptor and fingerprint computation (2015, background): “Both molecular descriptors and fingerprints play a fundamental role in QSAR/SAR analysis, virtual molecule screening, similarity-based compound search, target molecule ranking, drug ADME/T prediction and the other drug discovery processes [2–12].”
Virtual screening strategies in drug discovery: a critical review. (2013, background): “The principle that similar receptors bind similar ligands [154] is used in LBVS methods that extrapolate from known active compounds [155] and aim to identify structurally diverse compounds having similar bioactivities [156] by use of techniques like substructure mining [153], molecular fingerprint ”
In silico methods and tools for drug discovery (2021, background): “Ligand-based protein target discovery is commonly undertaken when no prior knowledge of pathophysiology is available [50].”