Evaluation of log Po/w values of drugs from some molecular structure calculation software
| Autor: | Martí Rosés, Clara Ràfols, Rosalia Pascual, Adriana Port, Juan M. Pallicer, Elisabeth Bosch |
|---|---|
| Přispěvatelé: | Universitat de Barcelona |
| Jazyk: | angličtina |
| Rok vydání: | 2014 |
| Předmět: |
Training set
Computer science business.industry Lipophilicity of drugs Lipophilicity prediction software lcsh:RM1-950 Medicine (miscellaneous) Química farmacèutica computer.software_genre Set (abstract data type) Software lcsh:Therapeutics. Pharmacology Similarity (network science) Chemistry (miscellaneous) Lipofília Lipophilicity Key (cryptography) Pharmacology (medical) Data mining General Pharmacology Toxicology and Pharmaceutics business computer Pharmaceutical chemistry |
| Zdroj: | ADMET and DMPK Volume 2 Issue 2 Recercat. Dipósit de la Recerca de Catalunya instname ADMET and DMPK, Vol 2, Iss 2, Pp 107-114 (2014) Dipòsit Digital de la UB Universidad de Barcelona |
| ISSN: | 1848-7718 |
| Popis: | Predictive software packages to estimate the lipophilicity of molecules have become key tools in the new drug design. Six different well-known computational programs including the classical BioByte-clogP and the GALAS algorithm offered by ACDlabs were evaluated through a set of 103 drugs with different structures and functionalities. To evaluate the predictions accuracy, reliable experimental log Po/w values for the whole testing set were carefully selected. The best estimations are performed by GALAS/logP based on the fragmental method, corrected according to the similarity with compounds included in the software training set. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|