http://joelib.sourceforge.net/rss/index.rss This Really Simple Syndication (RSS) feed adresses topics of Quantitative Structure Activity Relationship (QSAR), Ligand Based Drug Design (LBDD) and Structure Based Drug Design (SBDD). This feed was started in March 2004 by Joerg Kurt Wegner (University of Tuebingen, Germany) and contains sometimes also CML2 conform structural informations. Zentrum für Bioinformatik Tuebingen (ZBIT), University of Tuebingen, Germany wegnerj@informatik.uni-tuebingen.de http://joelib.sourceforge.net/rss/joelib_qsar.gif http://joelib.sourceforge.net/rss/ QSAR, LBDD and SBDD http://joelib.sourceforge.net/rss/Term_StructureBasedDrugDesign.html With the structure of the target protein-ligand complex, one can better understand the structure activity relationships of existing compounds, suggest new analogs to synthesize in current series, and develop novel concepts and ideas for completely new ligand moieties. This methodology is now known as structure-based drug design. Structure Based Drug Design (SBDD) 2004-03-16T00:00:00-00:00 Joerg Kurt Wegner http://joelib.sourceforge.net/rss/Descriptor_RadialDistributionFunction.html The radial distribution function (RDF) descriptor is a transformation rule for atom properties which has some exellent properties for describing molecular structures in a flexible way and allowing a constant input for general machine learning algorithms. Radial distribution function (RDF) 2004-03-16T00:00:00-00:00 Joerg Kurt Wegner http://joelib.sourceforge.net/rss/QSAR_ADME_SolubilityLogS.html The aqueous solubility (LogP) is a relevant property for predicting the absorption, distribution, metabolism and excretion (ADME). Here the reference to small data set is given and one example molecule with logP values in CML. Solubility: Aqueous solubility (LogP) 2004-03-16T00:00:00-00:00 Joerg Kurt Wegner cimetidine 2.0E-1 2.1E-1 8.2E-1 6.3E-1 3.33 0.40 http://joelib.sourceforge.net/rss/SBDD_Nelfinavir_Mesylate.html SBDD example of 'nelfinavir mesylate (AG1343)' which was obtained by interative SBDD and analysis of oral pharmacokinetcs and antiviral activity. SBDD example: Nelfinavir Mesylate, AG1343 2004-03-18T00:00:00-00:00 Joerg Kurt Wegner nelfinavir mesylate, AG1342 14 2.0