version date: 1 December 2006 partition coefficient do not distinguish. Nevertheless, the Villar hydrophobic indices are useful in themselves since they can provide important additional insights into drug-receptor interactions, leading to the characterization of a bioactive form Description(exercise Log P calculation for the compounds in Table I The first thing you have to do is draw the molecules. FIRST STI Using SParTaN software, build the molecules reported in Table I assigning the right(R or S)chi- rality. You can also retrieve the one of the enantiomers from the Smd(Spartan Molecular Data Make a copy of the enantiomeric entry and paste it into a list by Edit >Copy- File New Molecule --then Edit> Paste Go into the build mode [+ and holding down the ctrl key, double click on the Chiral Centre to INVERT from R to S(or S to R) Structure can also be retrieved from the CSD( Cambridge Struc- tural Database). An interface UNIX to the Cambridge Structural Database(CSD)* has been pro- vided in SPARTAN. This provides access to >225 K experimental X-ray crystal structures for organic and organometallic molecules together with their literature references In case you should download the ibuprofen from the CSD, assign the chirality to the two entries using the Fischer rule and retrieve the one that is correct (see the footnote in Table in Then, you have to obtain the equilibrium conformer for every drawn structure using "Equilib- rium Geometry at the"lowest"QM level, which is a Hartree-Fock calculation with the 3-21G ba- sis set. Start from the MMFF (Merck Molecular Force Field) conformer and the MMFF geometry Once the calculation has completed, you can view and/or print text and/or graphical output(Dis- play -Output). SPARTAN keeps track of what has already been done and will not repeat calcula- tions unnecessarily. While one(or more) job is running, input for another job can be constructed or output corresponding to yet another examined. These jobs may be derivative(i.e, based on infor- mation resulting from earlier jobs)or completely independent Lo LogP methods"can be selected with the LOGP=keyword: LOGP=VILLAR and GP=GHOSE, respectively Now you can submit the job as a Single Point Energy calculation using Semi-Empirical at AMI or PM3 level and starting from the initial geometry( this is from the hf calculation), one time writing LOGP=ViLLaR as keyword, another time LOGP=GhOSe <www.iupac.org/publications/cd/medicinalchemistry/>8 partition coefficient do not distinguish. Nevertheless, the Villar hydrophobic indices are useful in themselves since they can provide important additional insights into drug–receptor interactions, leading to the characterization of a bioactive form. Description (exercise) Log P calculation for the compounds in Table I. The first thing you have to do is draw the molecules. FIRST STEP: Using SPARTAN software, build the molecules reported in Table I assigning the right (R or S) chi￾rality. You can also retrieve the one of the enantiomers from the SMD (Spartan Molecular Data￾base). Make a copy of the enantiomeric entry and paste it into a list by: Edit > Copy -- File > New Molecule -- then Edit > Paste Go into the build mode [+] and holding down the CTRL key, double click on the Chiral Centre to INVERT from R to S (or S to R). Structure can also be retrieved from the CSD (Cambridge Struc￾tural Database). An interface UNIX to the Cambridge Structural Database (CSD)* has been pro￾vided in SPARTAN. This provides access to >225 K experimental X-ray crystal structures for organic and organometallic molecules together with their literature references. In case you should download the ibuprofen from the CSD, assign the chirality to the two entries using the Fischer rule and retrieve the one that is correct (see the footnote in Table II). Then, you have to obtain the equilibrium conformer for every drawn structure using “Equilib￾rium Geometry” at the “lowest” QM level, which is a Hartree–Fock calculation with the 3-21G ba￾sis set. Start from the MMFF (Merck Molecular Force Field) conformer and the MMFF geometry. Once the calculation has completed, you can view and/or print text and/or graphical output (Dis￾play → Output). SPARTAN keeps track of what has already been done and will not repeat calcula￾tions unnecessarily. While one (or more) job is running, input for another job can be constructed or output corresponding to yet another examined. These jobs may be derivative (i.e., based on infor￾mation resulting from earlier jobs) or completely independent. “LogP methods” can be selected with the LOGP=keyword: LOGP=VILLAR and LOGP=GHOSE, respectively. Now you can submit the job as a Single Point Energy calculation using Semi-Empirical at AM1 or PM3 level and starting from the initial geometry (this is from the HF calculation), one time writing LOGP=VILLAR as keyword, another time LOGP=GHOSE. <www.iupac.org/publications/cd/medicinal_chemistry/> version date: 1 December 2006