Abstract:
:Three different types of atom accessibility descriptors are investigated in relation to site of metabolism predictions. To enable the integration of local accessibility we have constructed 2DSASA, a method for the calculation of the atomic solvent accessible surface area that is independent of 3D coordinates. The method was implemented in the SMARTCyp site of metabolism prediction models and improved the results by up to 4 percentage points for nine cytochrome P450 isoforms. The final models are made available at http://www.farma.ku.dk/smartcyp.
journal_name
Mol Pharmjournal_title
Molecular pharmaceuticsauthors
Rydberg P,Rostkowski M,Gloriam DE,Olsen Ldoi
10.1021/mp3005116subject
Has Abstractpub_date
2013-04-01 00:00:00pages
1216-23issue
4eissn
1543-8384issn
1543-8392journal_volume
10pub_type
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