Ligand-based virtual screening using bayesian networks
A Bayesian inference network (BIN) provides an interesting alternative to existing tools for
similarity-based virtual screening. The BIN is particularly effective when the active molecules …
similarity-based virtual screening. The BIN is particularly effective when the active molecules …
Convolutional neural network model based on 2D fingerprint for bioactivity prediction
Determining and modeling the possible behaviour and actions of molecules requires
investigating the basic structural features and physicochemical properties that determine …
investigating the basic structural features and physicochemical properties that determine …
Prediction of new bioactive molecules using a bayesian belief network
Natural products and synthetic compounds are a valuable source of new small molecules
leading to novel drugs to cure diseases. However identifying new biologically active small …
leading to novel drugs to cure diseases. However identifying new biologically active small …
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 …
New fragment weighting scheme for the bayesian inference network in ligand-based virtual screening
A Abdo, N Salim - Journal of chemical information and modeling, 2011 - ACS Publications
Many of the conventional similarity methods assume that molecular fragments that do not
relate to biological activity carry the same weight as the important ones. One possible …
relate to biological activity carry the same weight as the important ones. One possible …
Bioactivity prediction using convolutional neural network
According to the similar property principle, structurally similar compounds exhibit very similar
properties as well as similar biological activities. Many researchers have applied this …
properties as well as similar biological activities. Many researchers have applied this …
Quantum probability ranking principle for ligand-based virtual screening
Chemical libraries contain thousands of compounds that need screening, which increases
the need for computational methods that can rank or prioritize compounds. The tools of …
the need for computational methods that can rank or prioritize compounds. The tools of …
Inverse frequency weighting of fragments for similarity-based virtual screening
SM Arif, JD Holliday, P Willett - Journal of chemical information …, 2010 - ACS Publications
This paper discusses the weighting of two-dimensional fingerprints for similarity-based
virtual screening, specifically the use of weights that assign greatest importance to the …
virtual screening, specifically the use of weights that assign greatest importance to the …
Fragment reweighting in ligand-based virtual screening
Many methods have developed to capture the biological similarity between two compounds
for use in drug discovery. A variety of similarity metrics have introduced, Tanimoto coefficient …
for use in drug discovery. A variety of similarity metrics have introduced, Tanimoto coefficient …
Application of the weighted Power-Weakness Ratio (wPWR) as a fusion rule in ligand-based virtual screening
Similarity searching, a technique used for ligand-based virtual screening in drug discovery,
exploits the structural information of known active compounds to find new ones with the …
exploits the structural information of known active compounds to find new ones with the …