Why do we need so many chemical similarity search methods?

By Robert P. Sheridan, S. Kearsley. Drug Discovery Today, 2002

374 citations recorded by the source corpus.

Subfields: Computational Theory and Mathematics, Molecular Biology

View Paper: https://www.semanticscholar.org/paper/28820bb765ab8c2d0a73a1c6bedd7b09709326af

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

Citations in the corpus

Relating protein pharmacology by ligand chemistry (2007, background): “This attests to the MDDR's known false-negative proble”
Open-source platform to benchmark fingerprints for ligand-based virtual screening (2013, background): “However, the choice of molecular description to calculate the similarity is not trivial and can vary depending on the compound selection and/or target [5-7].”
Computer-Aided Drug Design Methods (2017, methodology): “Of these, the similarity search method is the most straightforward and rapid approach (87).”
ZINCPharmer: pharmacophore search of the ZINC database (2012, background): “Fingerprints are well suited for similarity metrics (11), but, since they discretize the pharmacophore representation, provide inexact results.”
Molecular similarity analysis in virtual screening: foundations, limitations and novel approaches. (2007, background): “Other questions include why does the relative performance of similarity methods generally depend on compound classes [ 9 ], and why do all methods not succeed (or fail) equally? These questions can be answered by taking into account that the nature of SARs depends on the chosen molecular representat”
Machine learning methods in chemoinformatics (2014, background): “Sheridan and Kearsley’s review 9 and an article by the Ritchie group 10 are two of the numerous papers discussing the relative merits of two and three-dimensional molecular representations.”
SuperPred: update on drug classification and target prediction (2014, methodology): “Various 2D methods have been developed to search for similarity between compounds (4).”
Integration of virtual and high-throughput screening (2002, methodology): “So, in general, parallel application of different VS methods increases the probability of identifying molecules that have desired activit”