Feed Editor 25 Jun 2007 15:45:10 GMT Information updates about ACD/Labs PhysChem software solution including application and technical notes, and press releases. http://www.acdlabs.com/products/phys_chem_lab/ en Although ACD/Structure Design Suite includes an extensive fragment database of >29,000 substituents, it is advantageous for users to be able to build their own fragment databases for both library enumeration and subsequent use in physicochemical property-based optimization. This technical note will illustrate how to prepare fragments and generate a fragment database. 5 Jul 2007 18:25:57 GMT http://www.acdlabs.com/download/technotes/100/physchem/database_of_fragments.pdf While logP and logD both describe the same physical property (lipophilicity) it is critical that we understand the differences between them and apply them accordingly. LogD is the appropriate descriptor for lipophilicity of ionizable compounds because it accounts for the pH dependence of a molecule in aqueous solution. LogP describes lipophilicity for neutral compounds only, and while it can be a very useful reference point for the comparison of overall trends it should be applied with caution, especially when working with ionizable compounds. 14 May 2007 15:53:55 GMT http://www.acdlabs.com/download/app/physchem/logp_vs_logd.pdf ChemZoo and ACD/Labs announced a collaboration that will allow integration of a number of ACD/Labs software tools to the ChemSpider service, a new online chemistry database and property prediction service provider. ACD/Labs properties will be generated and published for over 10 million chemical structures using some components of the ACD/Labs PhysChem and Nomenclature software suites. 10 Apr 2007 20:07:34 GMT http://www.acdlabs.com/clients/2007_04_chemspider.html The fact that water and many organic substances don't mix but form separate layers when combined together, has far-reaching implications for chemistry, biology, and the environment. The partition coefficient (P) describes the propensity of a neutral (uncharged) compound to dissolve in an immiscible biphasic system of lipid (fats, oils, organic solvents) and water. In this application note, we will discuss specific applications of logP in order to offer a deeper understanding of this parameter and to demonstrate its wide-ranging impact in chemistry. 4 Apr 2007 15:24:14 GMT http://www.acdlabs.com/download/app/physchem/making_sense.pdf ACD/Labs today announced the release of a new freeware offering, downloadable from the ACD/Labs website. ACD/LogP, a software tool for predicting the lipophilicity of compounds based on their chemical structure, will now be available as an add-on (ACD/LogP Freeware) to the free and commercially-available chemical drawing package, ACD/ChemSketch. 25 Mar 2007 15:27:08 GMT