This article is part of the supplement: 5th German Conference on Cheminformatics: 23. CIC-Workshop
Oral presentation
Molecular bioactivity extrapolation to novel targets by support vector machines
-
* Corresponding author: Gerard JP Van Westen gerard@lacdr.leidenuniv.nl
1 Amsterdam Center for Drug Research, Einsteinweg 55, 2333 CC, Leiden, The Netherlands
2 Tibotec, Gen De Wittelaan L 11B 3, 2800 Mechelen, Belgium
Journal of Cheminformatics 2010, 2(Suppl 1):O3 doi:10.1186/1758-2946-2-S1-O3
Published: 4 May 2010First paragraph (this article has no abstract)
The early phases of drug discovery use in silico models to rationalize structure activity relationships, and to predict the activity of novel compounds. However, the performance of these models is not always acceptable and the reliability of external predictions - both to novel compounds and to related protein targets - is often limited. Proteochemometric modeling [1] adds a target description, based on physicochemical properties of the binding site, to these models.