We will be making a regular point of providing you with the latest publications, reports and papers including developments and products from BioSolveIT and its associated owners.
Novel technologies for virtual screening,
Thomas Lengauer, Christian Lemmen, Matthias Rarey and Marc Zimmermann,
Drug Discovery Today, 2004, 9:1:27-34
The authors review methods for efficient similarity-based screening of compound databases for tight binders to a given protein. These methods compare ligand structures and can handle up to several million compounds. Along with the current state of the art in the literature the own developments of the authors are described and compared. Several of these techniques are now under license at BioSolveIT.
The FlexX Database Docking Environment – Rational Extraction of Receptor Based Pharmacophores,
Holger Claussen, Marcus Gastreich, Volker Apelt, Jonathan Greene, Sally A. Hindle, and Christian Lemmen,
Current Drug Discovery Technologies, 2004, 1, 49-60
The authors describe the background and successful applications of one of the latest developments from BioSolveIT – a database environment for storing docking data. The application comprises a semi-automatic detection of receptor-based pharmacophore constraints and the resulting improved enrichments when using these constraints in conjunction with FlexX-Pharm.
Molecular Similarity Searching Using Atom Environments, Information-Based Feature Selection, and a Naïve Bayesian Classifier,
Andreas Bender, Hamse Y. Mussa, Robert C. Glen and Stephan Reiling,
J. Chem. Inf. Comput. Sci. 2004, 44, 170-178
The authors describe a novel molecular descriptor based on atom environments. Coupled with naïve Bayes classification they tested their approach on a test set that has been used previously to validate Feature Trees among a couple of other approaches. Feature Trees are superior to the novel technique except for the case where information from multiple known active compounds is used for finding nearest neighbours.