The aim of this study is to determine how Volume of Distribution (VD) – one of the main characters of pharmacokinetic data is obtained, what methods are used, how reliable values they give, and a new computational QSAR algorithm for prediction of VD is built and discussed.
The development of a new drug estimated total time of more than 14 years with investment exceeding U$900 million in 1990-ies up to €1 billion in 2000. Studies show that elimination of new developed drugs from the last stage screening process or even withdrawal from market usually is a result of poorly predicted pharmacokinetic data.
The main goal of our study was to build a new computational algorithm for prediction of VD that would result in lessened cost and time consumption. The prediction of VD using quantity-structure activity relationship (QSAR) method the algorithm shows VD values statistically better than obtained in other methods of. We based experimental algorithm on 760 values of VD compiled from literature, original articles, and Internet databases and proved data quality as 'Good', 'Moderate', 'Bad' or 'Very bad'. We investigated literature sources to have data mostly after intravenous bolus administration of the drug, VSS, and tested the algorithm on 96 more newly obtained drug VD values that were not included in building the computational algorithm. Mean fold error for Training Set was 1,87, and 2,08 for Testing Set.
We built and concluded the module to be good for prediction of VD for acid... [to full text]
| Identifer | oai:union.ndltd.org:LABT_ETD/oai:elaba.lt:LT-eLABa-0001:E.02~2005~D_20050701_102321-55129 |
| Date | 01 July 2005 |
| Creators | Paškevičius, Liudvikas |
| Contributors | Kaduševičius, Edmundas, Didžiapetris, Remigijus, Japertas, Pranas, Kaunas University of Medicine |
| Publisher | Lithuanian Academic Libraries Network (LABT), Kaunas University of Medicine |
| Source Sets | Lithuanian ETD submission system |
| Language | Lithuanian |
| Detected Language | English |
| Type | Master thesis |
| Format | application/pdf |
| Source | http://vddb.library.lt/obj/LT-eLABa-0001:E.02~2005~D_20050701_102321-55129 |
| Rights | Unrestricted |
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