Lorentz JÄNTSCHI (lori) works ?id=186
- [id] => 186
- [recorddate] => 2009:12:15:13:46:44
- [lastupdate] => 2009:12:15:13:46:49
- [type] => conference
- [place] => Uppsala, Sweden
- [subject] => chemistry - computational; chemistry - organic; informatics - models implementation; informatics - simulation; mathematics - probability theory; mathematics - statistics
- [relatedworks] =>
- 2 (average):
- Full factorial analysis on one-cage pentagonal faced nanostructures, ?id=292

- 4 (some):
- The effects on sensitivity of the structure-activity models, ?id=264

- [file] => ?f=186
- [mime] => application/pdf
- [size] => 337423
- [pubname] => 17th European Symposium on Quantitative Structure-Activity Relationships & Omics Technologies and Systems Biology
- [pubinfo] => Cheminformatics and QSAR Society
- [pubkey] => September 21-26
- [workinfo] => Oral presentation (Session 9: Emerging Technologies), Friday September 26
^{th}, 10^{10}-10^{30}
- [year] => 2008
- [title] => From mathematical chemistry to quantum and medicinal chemistry
- [authors] => Lorentz JÄNTSCHI, Sorana D. BOLBOACĂ
- [abstract] =>

Mathematical Chemistry issues are revised. Models of chemical structure were assessed. Quantum Chemistry approach were treated through available Molecular Modeling software. Medicinal Chemistry facts were linked to above through property-activity measurement scales. An integrated approach of these fields was seen as a hard problem and the search for an answer are discussed. Heuristics were proposed as appropriate for solving the integrated approach problem. Genetic algorithms class of meta-heuristics was chosen to solve the problem and design, linkage, assessment and prediction methodologies are were shown. A case study of integrated approach using a family of descriptors, MDF, sustains the proposed methodology of integrated Mathematical-Quantum-Medicinal Chemistry approach. The assessment tools of the obtained Structure-Activity models were presented.
- [keywords] => Mathematical Chemistry; Quantum Chemistry; Medicinal Chemistry; Structure-Activity Relationships; Multiple Linear Regressions; Genetic Algorithms; Linear Models Assessment
- [acknowledgment] => UEFISCSU Romania: From Mathematical Chemistry to Quantum and Medicinal Chemistry – 2007-10 (PI: L.Jäntschi), Biochemistry versus Biomathematics in Molecular Medicine – 2007-10 (PI: S.D. Bolboacă)