Raport de cercetare - Lorentz JÄNTSCHI

Exploring novel estrogen receptors and more... T. Oprea
Tutorial: Impact of dataset composition on models performance A. Varnek
Molecular descriptors: an overview R. Todeschini
The good, the bad and the ugly practices of QSAR modelling A. Tropsha
Pharmacophore Approach in Drug Discovery T. Langer
Classification of chemical reactions J. Aires-de-Sousa
Machine learning methods in QSAR I. Tetko
Tutorial on application of non-linear methods in chemistry (neural networks,
I. Baskin
support vector machines)
In silico target profiling J. Mestres
Docking and post-docking strategies D. Rognan
What Crystal Structure Databases Tell us about Conformational Preferences of
M. Stahl
Drug-like Molecules
The Role of Cheminformatics in the Modern Drug Discovery Process P. Ertl
÷ Puncte cheie din cursuri:
o QSAR: discovery and first steps
Origin of Classical QSAR is from the SAR Studies of Agrochemicals
Plant Growth Regulators/Herbicides
Structure-Activity Patterns
The "Birth" of the Multi-variable Approach
Features of the QSAR
Conditions for the QSAR
Classical QSAR for Series of Substituted Analogs
Process of the Emergence of Biological Activity
Early Trials of the Quantitative Approach
Commercialized Drugs developed with the Aid of Classical QSAR
o History and challenges of chemoinformatics
the scope of chemoinformatics
the beginnings
a field of ist own
scientific challenges
political challenges
o Current trends in chemoinformatics
Literature analysis
Hardware and infrastructure
Web 2.0
The Semantic Web
Text mining
Combichem
Evaluation of scientific methods
o Fingerprint Design and Molecular Complexity Effects
Chemical Similarity Searching
Molecular Fingerprints
Similarity Search
Multiple Active Reference Molecules
Molecular Complexity and Size Effects
Fingerprint Design
Activity-Specific Descriptor Value Ranges
Assessment of Descriptor Selectivity
PDR-FP Descriptor Selection
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