Different molecular descriptors capture different aspects of molecular structures, but this
effect has not yet been quantified systematically on a large scale. In this work, we calculate …

A molecular similarity searching technique based on atom environments, information-gain-
based feature selection, and the naive Bayesian classifier has been applied to a series of …

Circular fingerprints–the representation of molecular structures by atom neighborhoods–
have been applied to a wide range of applications, such as similarity searching and the …

This article is a systematic review of reverse screening methods used to search for the
protein targets of chemopreventive compounds or drugs. Typical chemopreventive …

With increased computational ability of modern computers, the rapid development of
mathematical algorithms and the continuous establishment of material databases, artificial …

In this review, we highlight recent applications of machine learning to virtual screening,
focusing on the use of supervised techniques to train statistical learning algorithms to …

This article describes the use of a combination of extended-connectivity fingerprints (ECFPs)
and Laplacian-modified Bayesian analysis in a study of the inhibition of Escherichia coli …

This paper reports a detailed comparison of a range of different types of 2D fingerprints
when used for similarity-based virtual screening with multiple reference structures …

Similarity searching using a single bioactive reference structure is a well-established
technique for accessing chemical structure databases. This paper describes two extensions …

Background In silico analyses are increasingly being used to support mode-of-action
investigations; however many such approaches do not utilise the large amounts of inactive …