MedChem

The functionality available in MedChem Explorer is broken down into a list of available computational experiments, including activity prediction, align/ pharmacophore, overlay molecules, conformer generation, property calculation, and database access. Within each experiment, the Web system walks the user through a series of questions that must be answered sequentially. The task is then submitted to a remote server, where it is performed. The user can view the progress of the work in their Web browser at any time. Once complete, the results of the calculation are stored on the server. The user can then run subsequent experiments starting with those results. The Web interface includes links to help pages at every step of the process. 

Overall, WebLab MedChem Explorer is very easy to use. The stepwise job setup works well, assuming that all users will be following a conventional drug rehnement process. It is not a program that can be used for complex simulations requiring the researcher to manually control many details of the simulation. 

Barry GD, Le GT, Fairlie DP (2006) Agonists and antagonists of protease-activated receptors (PARs). Curr MedChem 13 243-265... 

Almeida TA, Rojo J, Nieto PM et al (2004) Tachykinin and tachykinin receptors structure activity relationships. Curr MedChem 11 2045-2081... 

Hansch C, Leo AJ. 1985. MedChem Project. Issue No. 26, Claremont, CA Pomona College. 

The E-state indices may define chemical spaces that are relevant in similarity/ diversity search in chemical databases. This similarity search is based on atom-type E-state indices computed for the query molecule [55]. Each E-state index is converted to a z score, Z =(% -p )/0 , where is the ith E-state atomic index, p is its mean and O is its standard deviation in the entire database. The similarity was computed with the EucHdean distance and with the cosine index and the database used was the Pomona MedChem database, which contains 21000 chemicals. Tests performed for the antiinflamatory drug prednisone and the antimalarial dmg mefloquine as query molecules demonstrated that the chemicals space defined by E-state indices is efficient in identifying similar compounds from drug and drug-tike databases. 

Leo, A. J. The MedChem Database, BioByte Corp. and Pomona College, Daylight Chemical Information Systems, Mission Viejo, CA, 2003. 

This is already the 37th volume in our series on Methods and Principles in Medicinal Chemistry which started in 1993 with a volume on QSAR Hansch Analysis and Related Approaches, written by Hugo Kubinyi. An average release of roughly three volumes per year indicates the increasing appreciation of the series in the MedChem world. 1 want to express my sincere thanks to my editor friends Hugo Kubinyi and Gerd Folkers for their continuous and precious contributions to the steady development of our series. 

Chemistry of General Anesthetics. PHA 422-Neurology Pharmacotherapeutics-Medicinal Chemistry Tutorial, Patrick M. Woster, Ph.D., Department of Pharmaceutical Sciences, College of Pharmacy and Allied Health Professions, Wayne State University, http //wizard.pharm.wayne.edu/medchem/ganest.html... 

MEDCHEM, Daylight Chemical Information Systems, Inc., 18500 Von Karman Ave., Suite 450, Irvine, CA 92715. 

Fig. 3.S Milestone Teaching Kit, Research Kit, and MedChem Kit (left to right).

MedChem Kit (Fig. 3.5) An accessory especially designed for medicinal chemistry laboratories to cover working volumes of 2-140 mL. The package contains a 12 mL glass vial, a 50 mL quartz vessel, and single-pressure reactor segments (100 mL and 270 mL, respectively). 

Hansch, C., Leo, A. (1987) Medchem Project, Pomona College, Claremont, CA. 

Miller CP, Collini MD, Tran BD, Harris HA, Kharode YP, Marzolf JT, et al. (2001) Design, synthesis, and preclinical characterization of novel, highly selective indole estrogens. J MedChem 44 1654-1657... 

Dr. Florencio Zaragoza Dorwald Novo Nordisk A/S MedChem Research Novo Nordisk Park DK-2760 MSI0V - Denmark... 

We wish to thank Dr. David Weininger and Dr. Albert Leo at the MedChem Project, Department of Chemistry, Pomona College for providing us with the SMILES software. 

Hansch C, LeoAJ. 1985. Medchem Project. Claremont, CA Pomona College,Issue 26. 

Cycle time is defined as the time between the test request and the availability of data to the submitter. During lead optimization, short turn-around times are critical as this might determine the number of optimization cycles (or number of MedChem decisions) per time unit. A good practice is a one week turn-around time for primary assays, two weeks for follow-up (secondary) assays and two or three weeks for hypothesis-based studies (tertiary assays). 

Chem databases (GVK) collection of chemical series from medchem literature and patents compounds nals and patents get names are standardized... 

WOMBAT (Sunset Molecular) Large diverse collection of chemical series from medchem literature 178 K Relevant medchem journals Yes... 

---