Performance of machine learning methods for ligand-based virtual screening
D Plewczynski, SAH Spieser… - Combinatorial chemistry & …, 2009 - ingentaconnect.com
Computational screening of compound databases has become increasingly popular in
pharmaceutical research. This review focuses on the evaluation of ligand-based virtual …
pharmaceutical research. This review focuses on the evaluation of ligand-based virtual …
Ligand-based virtual screening using a genetic algorithm with data fusion
Substructural analysis provides a simple and effective way of ranking the 2D fingerprints
representing the molecules in a database upon the basis of weights that denote a …
representing the molecules in a database upon the basis of weights that denote a …
Ligand‐Based Virtual Screening Using Bayesian Inference Network and Reweighted Fragments
Many of the similarity‐based virtual screening approaches assume that molecular fragments
that are not related to the biological activity carry the same weight as the important ones …
that are not related to the biological activity carry the same weight as the important ones …
[HTML][HTML] Applying machine learning to ultrafast shape recognition in ligand-based virtual screening
E Bonanno, JP Ebejer - Frontiers in pharmacology, 2020 - frontiersin.org
Ultrafast Shape Recognition (USR), along with its derivatives, are Ligand-Based Virtual
Screening (LBVS) methods that condense 3-dimensional information about molecular …
Screening (LBVS) methods that condense 3-dimensional information about molecular …
Chemical similarity searches: when is complexity justified?
RP Sheridan - Expert Opinion on Drug Discovery, 2007 - Taylor & Francis
Chemical similarity is a very popular method for virtual screening. Similarity methods have
been under development for decades and there is a tendency for the newer methods to be …
been under development for decades and there is a tendency for the newer methods to be …
Turbo similarity searching: Effect of fingerprint and dataset on virtual‐screening performance
EJ Gardiner, VJ Gillet, M Haranczyk… - … Analysis and Data …, 2009 - Wiley Online Library
Turbo similarity searching uses information about the nearest neighbors in a conventional
chemical similarity search to increase the effectiveness of virtual screening with a data …
chemical similarity search to increase the effectiveness of virtual screening with a data …
Ligand expansion in ligand-based virtual screening using relevance feedback
Query expansion is the process of reformulating an original query to improve retrieval
performance in information retrieval systems. Relevance feedback is one of the most useful …
performance in information retrieval systems. Relevance feedback is one of the most useful …
Bioturbo similarity searching: combining chemical and biological similarity to discover structurally diverse bioactive molecules
AM Wassermann, E Lounkine… - Journal of chemical …, 2013 - ACS Publications
Virtual screening using bioactivity profiles has become an integral part of currently applied
hit finding methods in pharmaceutical industry. However, a significant drawback of this …
hit finding methods in pharmaceutical industry. However, a significant drawback of this …
Virtual screening of chemical libraries for drug discovery
DVS Green - Expert Opinion on Drug Discovery, 2008 - Taylor & Francis
Background: Virtual screening has become an established tool for lead generation. In recent
years, the computational science behind these tools has evolved to become ever more …
years, the computational science behind these tools has evolved to become ever more …
Network and systems biology: essential steps in virtualising drug discovery and development
C Wierling, T Kessler, LA Ogilvie, BMH Lange… - Drug Discovery Today …, 2015 - Elsevier
The biological processes that keep us healthy or cause disease, as well as the mechanisms
of action of possible drugs are inherently complex. In the face of this complexity, attempts at …
of action of possible drugs are inherently complex. In the face of this complexity, attempts at …