Medchem database

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. 

GVKBio Medchem database 2007, GVK Biosciences Private Ltd., Hyderabad 500016, India. 

Medchem Database, Database maintained and published by BioByte Corp and Pomona College in cooperation with Daylight Inc., Copyright 1982-2000 BioByte Corp. and Pomona College, see http //www.biobyte.com. 

Medchem (1988) Medchem Database, Release 3.54 of 1988. Daylight Chemical Information System Inc., California. 

II. Products Summary Daylight provides chemoinformatics tools and databases for life sciences. Daylight s product portfolio includes DayCart, THOR database, Merlin exploratory data analysis, ACD database, MedChem database, SPRESI database, WOMBAT database, World Drug Index database. 

Data quality and quantity are important issues when addressing the limitations of the existing calculated log P models. The amount of data for log P prediction is one of the largest in the field. The MedChem database contains the largest commercially available collection, with over 60 000 measurements of log P and... 

The MedChem database [64] contains the largest publicly available collection of more than 60,000 measurements of log P and log P> values, and it is available as a commercial product from BioByte Inc. (http //www.biobyte.com). This database provided experimental support for the development of the CLOGP program [65,66]. The PHYSPROP database [14] of Syracuse Research Inc. provides experimental logP values for 13,058 compounds. This database is publicly available at http //esc.syrres.com/interkow/KowwinData.htm. 

The compounds both in the MedChem and LOGKOW databases provide recommended values that were selected according to the expert knowledge of the curators. The quality of the recommended data can be higher, and accuracy on the order of s < 0.3 log units can be expected. The KOWWIN database contains 9429 compounds that have experimental values in the MedChem database. The additional molecules in KOWWIN database are of similar quality to the MedChem database as shown by computational analysis [43]. 

Hansch, C. and Leo, A. (1993) MedChem Database, Medicinal Chemistry Project, Pomona, CA. 

Key words GVK BIO databases, Medchem database, Toxicity database, Clinical candidate database, GPCR database, Kinase database, GOSTAR, Biomarker database... 

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