In silico target fishing is an emerging technology that enables the prediction of biological
targets of compounds on the basis of chemical structure by using information from …

Over the years, my colleagues and I have come to realise that the likelihood of
pharmaceutical drugs being able to diffuse through whatever unhindered phospholipid …

The question of molecular similarity is core in cheminformatics and is usually assessed via a
pairwise comparison based on vectors of properties or molecular fingerprints. We recently …

Conventional similarity searching of molecules compares single (or multiple) active query
structures to each other in a relative framework, by means of a structural descriptor and a …

Is Enantioselectivity Predictable in Asymmetric Catalysis? - Brown - 2009 - Angewandte Chemie
International Edition - Wiley Online Library Skip to Article Content Skip to Article Information …

We investigate the classification performance of circular fingerprints in combination with the
Naive Bayes Classifier (MP2D), Inductive Logic Programming (ILP) and Support Vector …

Background: Previous studies compared the molecular similarity of marketed drugs and
endogenous human metabolites (endogenites), using a series of fingerprint-type encodings …

The recent innovations in the drug design and discovery process are reviewed. The data on
peculiarities of drug development main stages are systematized. Special attention is given to …

This work describes a novel semi-sequential technique for in silico enhancement of high-
throughput screening (HTS) experiments now employed at Novartis. It is used in situations in …

Representative molecules from 10 classes of prohibited substances were taken from the
World Anti-Doping Agency (WADA) list, augmented by molecules from corresponding …