The program AceDRG is designed for the derivation of stereochemical information about
small molecules. It uses local chemical and topological environment-based atom typing to …

UniChem is a freely available compound identifier mapping service on the internet,
designed to optimize the efficiency with which structure-based hyperlinks may be built and …

In this paper, we present MolFind, a highly multithreaded pipeline type software package for
use as an aid in identifying chemical structures in complex biofluids and mixtures. MolFind is …

We have implemented five drug-like filters, based on 1D and 2D molecular descriptors, and
applied them to characterize the drug-like properties of commercially available chemical …

Finding a canonical ordering of the atoms in a molecule is a prerequisite for generating a
unique representation of the molecule. The canonicalization of a molecule is usually …

Stereochemical configuration is determined by the relationship of atoms in three-
dimensional space, yet remains most commonly represented in two-dimensional media …

All molecules of up to 11 atoms of C, N, O, and F possible under consideration of simple
valency, chemical stability, and synthetic feasibility rules were generated and collected in a …

An open-source software package for creating and operating web-based structure and/or
reaction databases is presented. Besides standard search capabilities (text …

A molecular equivalence number (meqnum) classifies a molecule with respect to a class of
structural features or topological shapes such as its cyclic system or its set of functional …

Hit finding, scaffold hopping, and structure–activity relationship studies are important tasks in
rational drug discovery. Implementation of these tasks strongly depends on the availability of …