Perspectives on knowledge discovery algorithms recently introduced in chemoinformatics: rough set theory, association rule mining, emerging patterns, and formal …
EJ Gardiner, VJ Gillet - Journal of chemical information and …, 2015 - ACS Publications
Knowledge Discovery in Databases (KDD) refers to the use of methodologies from machine
learning, pattern recognition, statistics, and other fields to extract knowledge from large …
learning, pattern recognition, statistics, and other fields to extract knowledge from large …
Computational medicinal chemistry in fragment-based drug discovery: what, how and when
O Rabal, M Urbano-Cuadrado… - Future Medicinal …, 2011 - Taylor & Francis
The use of fragment-based drug discovery (FBDD) has increased in the last decade due to
the encouraging results obtained to date. In this scenario, computational approaches …
the encouraging results obtained to date. In this scenario, computational approaches …
Comparison of QSARs and characterization of structural basis of bioactivity using partial order theory and formal concept analysis: a case study with mutagenicity
G Restrepo, SC Basak, D Mills - Current computer-aided drug …, 2011 - ingentaconnect.com
Fifteen quantitative structure-activity relationship (QSAR) models developed by various
authors for the prediction of mutagenicity of aromatic and heteroaromatic amines were …
authors for the prediction of mutagenicity of aromatic and heteroaromatic amines were …
Rules relating hepatotoxicity with structural attributes of drugs
E Rincón-Villamizar, G Restrepo - Toxicological & Environmental …, 2014 - Taylor & Francis
The relationship between molecular structures of drugs and their hepatotoxicity was studied
by characterizing their structure in a new way and using formal concept analysis, a …
by characterizing their structure in a new way and using formal concept analysis, a …
Adaptation of formal concept analysis for the systematic exploration of structure-activity and structure-selectivity relationships
E Lounkine, J Bajorath - Journal of Cheminformatics, 2010 - Springer
Formal Concept Analysis (FCA) is a data mining and visualization approach originating from
information science. It operates on binary relationships between objects and attributes …
information science. It operates on binary relationships between objects and attributes …
In Silico Methodologies for Selection and Prioritization of Compounds in Drug Discovery
YEOWEE KIANG - 2012 - scholarbank.nus.edu.sg
In the first part of the thesis, the objective was to formulate a computational workflow that can
be used to prioritize compounds of interest from a primary screen hit list for re-confirmation …
be used to prioritize compounds of interest from a primary screen hit list for re-confirmation …